Browse Publications of H. F. Schaefer III

1. H. F. Schaefer and F. E. Harris, "Configuration Interaction Using Open-Shell Spin-Projected Functions", Chem. Phys. Lett. 1, 407 (1967).
2. H. F. Schaefer and F. E. Harris, "Electronic Structure of Atomic Boron", Phys. Rev. 167, 67 (1968).
3. H. F. Schaefer and F. E. Harris, "Calculation of the Electronic Affinity of Boron", Phys. Rev. 170, 108 (1968).
4. H. F. Schaefer, R. A. Klemm, and F. E. Harris, "Atomic Hyperfine Structure. I. Polarization Wave Functions for the Ground States of B, C, N, O, and F", Phys. Rev. 176, 49 (1968).
5. H. F. Schaefer and F. E. Harris, "Ab Initio Calculations on 62 Low-Lying States of the O2 Molecule", J. Chem. Phys. 48, 4946 (1968).
6. H. F. Schaefer and U. Kaldor, "Calculation of Spin Densities for Light Atoms", J. Chem. Phys. 49, 469 (1968).
7. U. Kaldor, H. F. Schaefer, and F. E. Harris, "Spin-Extended and Configuration-Interaction Studies of First Row Atoms", Int. J. Quantum Chem. 2, 13 (1968).
8. H. F. Schaefer and F. E. Harris, "Construction and Use of Atomic L-S Eigenfunctions", J. Comp. Phys. 3, 217 (1968).
9. H. F. Schaefer and F. E. Harris, "Metastability of the 1D State of the Nitrogen Negative Ion", Phys. Rev. Lett. 21, 1561 (1968).
10. H. F. Schaefer, R. A. Klemm, and F. E. Harris, "Atomic Hyperfine Structure. II. First-Order Wave Functions for the Ground States of B, C, N, O, and F", Phys. Rev. 181, 137 (1969).
11. H. F. Schaefer and R. A. Klemm, "Atomic Hyperfine Structure. III. Excited States of C, N, and O", Phys. Rev. 188, 152 (1969).
12. H. F. Schaefer, R. A. Klemm, and F. E. Harris, "First-Order Wave Functions, Orbital Correlation Energies, and Electron Affinities of First Row Atoms", J. Chem. Phys. 51, 4643 (1969).
13. H. F. Schaefer, "Diatomic Molecule Symmetry Eigenfunctions by Direct Diagonalization", J. Comp. Phys. 6, 142 (1970).
14. H. F. Schaefer, D. R. McLaughlin, F. E. Harris, and B. J. Alder, "Calculation of the Attractive He Pair Potential", Phys. Rev. Lett. 25, 988 (1970).
15. J. W. Viers, F. E. Harris, and H. F. Schaefer, "Pair Correlations and the Electronic Structure of Neon", Phys. Rev. A 1, 24 (1970).
16. H. F. Schaefer and R. A. Klemm, "Atomic Hyperfine Structure. IV. Positive and Negative First Row Ions", Phys. Rev. A 1, 1063 (1970).
17. P. S. Bagus, B. Liu, and H. F. Schaefer, "Study of the Contact-Term Contribution to the Hyperfine Structure Obtained from Spin-Unrestricted Hartree-Fock Wave Functions", Phys. Rev. A 2, 555 (1970).
18. T. G. Heil, S. V. O'Neil, and H. F. Schaefer, "High Precision Valence Bond Potential Curve for the Cl₂ Molecule", Chem. Phys. Lett. 5, 253 (1970).
19. S. Rothenberg, R. H. Young, and H. F. Schaefer, "Ground State Self-Consistent-Field Wave Functions and Molecular Properties for the Isoelectric Series SiH₄, PH₃, H₂S, and HCl", J. Am. Chem. Soc. 92, 3243 (1970).
20. C. F. Bender and H. F. Schaefer, "New Theoretical Evidence for the Nonlinearity of the Triplet Ground State of Methylene", J. Am. Chem. Soc. 92, 4984 (1970).
21. H. F. Schaefer, "New Approach to Electronic Structure Calculations for Diatomic Molecules: Application to F₂ and Cl₂", J. Chem. Phys. 52, 6241 (1970).
22. W. H. Miller and H. F. Schaefer, "Theoretical Treatment of Penning Ionization-He(1s2s¹S, ³S)", J. Chem. Phys. 53, 1421 (1970).
23. S. V. O'Neil and H. F. Schaefer, "Valence-Excited States of Carbon Monoxide", J. Chem. Phys. 53, 3994 (1970).
24. S. Rothenberg and H. F. Schaefer, "Theoretical Study of SO₂ Molecular Properties", J. Chem. Phys. 53, 3014 (1970).
25. O. R. Platas and H. F. Schaefer, "Symmetry-Adapted Pair Correlations for Open-Shell Systems: Correlation Energy and Hyperfine Structure of the Nitrogen Atom", Phys. Rev. A 4, 33 (1971).
26. S. V. O'Neil, P. K. Pearson, and H. F. Schaefer, "Repulsive ³Σ^- and Low-Lying (1.9 eV) ³Σ⁺ States of BeO", Chem. Phys. Lett. 10, 404 (1971).
27. S. Rothenberg and H. F. Schaefer, "Self-Consistent-Field Potential Energy Surface in Three Dimensions for the Cl + H₂ → ClH + H Chemical Reaction", Chem. Phys. Lett. 10, 565 (1971).
28. D. R. McLaughlin and H. F. Schaefer, "Interatomic Correlation Energy and the van der Waals Attraction Between Two Helium Atoms", Chem. Phys. Lett. 12, 244 (1971).
29. C. F. Bender and H. F. Schaefer, "Ground (²A₁) and First Excited (²B₁(Π)) States of CH₂⁺ and BH₂", J. Mol. Spec. 37, 423 (1971).
30. S. Rothenberg and H. F. Schaefer, "Self-Consistent-Field Wave Functions, Energies, Multipole Moments, Diamagnetic Susceptibility and Shielding Tensors, and Electric Field Gradient Tensors for Nitrogen Dioxide and Ozone", Mol. Phys. 21, 317 (1971).
31. T. G. Heil and H. F. Schaefer, "Four New Bound, Low-Lyning States of Cyanogen: 4?+, 4??, ??, 4??", Astrophys. J. 163, 425 (1971).
32. D. H. Liskow, H. F. Schaefer, and C. F. Bender, "Geometry and Electronic Structure of the Hydroperoxyl Radical", J. Am. Chem. Soc. 93, 6734 (1971).
33. H. F. Schaefer and S. Rothenberg, "Magnetic Hyperfine Structure of NO2", J. Chem. Phys. 54, 1423 (1971).
34. H. F. Schaefer, "Ab Initio Potential Curve for the X 3?g? State of O?", J. Chem. Phys. 54, 2207 (1971).
35. H. F. Schaefer and T. G. Heil, "Electronic Structures and Potential Energy Curves for the Low-Lying States of the CN Radical", J. Chem. Phys. 54, 2573 (1971).
36. S. Rothenberg and H. F. Schaefer, "Methane as a Numerical Experiment for Polarization Basis Function Selection", J. Chem. Phys. 54, 2764 (1971).
37. S. V. O'Neil, H. F. Schaefer, and C. F. Bender, "C2v Potential Energy Surfaces for Seven Low-Lying States of CH2", J. Chem. Phys. 55, 162 (1971).
38. H. F. Schaefer, "Electron Correlation in the Lowest 1?+ State of Beryllium Oxide", J. Chem. Phys. 55, 176 (1971).
39. S. V. O'Neil and H. F. Schaefer, "Configuration Interaction Study of the X 3?-, a 1?, and b 1?+ States of NH", J. Chem. Phys. 55, 394 (1971).
40. C. A. Slocomb, W. H. Miller, and H. F. Schaefer, "Collisional Quenching of Metastable Hydrogen Atoms", J. Chem. Phys. 55, 926 (1971).
41. P. S. Bagus and H. F. Schaefer, "Direct Near-Hartree-Fock Calculations on the 1s Hole State of NO+", J. Chem. Phys. 55, 1474 (1971).
42. H. F. Schaefer and C. F. Bender, "Multiconfiguration Wave Functions for the Water Molecule", J. Chem. Phys. 55, 1720 (1971).
43. B. Liu and H. F. Schaefer, "Krypton Monofluoride and Its Positive Ion", J. Chem. Phys. 55, 2369 (1971).
44. H. F. Schaefer and W. H. Miller, "Curve Crossing of the B 3??u and 3?u States of O2 and Its Relation to Predissociation in the Schumann-Runge Bands", J. Chem. Phys. 55, 4107 (1971).
45. C. F. Bender and H. F. Schaefer, "Electronic Splitting Between the 2B1 and 2A1 States of the NH2 Radical", J. Chem. Phys. 55, 4798 (1971).
46. P. K. Pearson, C. F. Bender, and H. F. Schaefer, "Theoretical Descriiption of Molecular Rydberg States: B 1?+ Lowest 3?+ States of BH", J. Chem. Phys. 55, 5235 (1971).
47. D. R. McLaughlin, C. F. Bender, and H. F. Schaefer, "Geometry and Force Constant Determination from Correlated Wave Functions for Polyatomic Molecules: Ground States of H2O and CH2", Theo. Chim. Acta 25, 352 (1972).
48. C. F. Bender, T. H. Dunning, Jr., H. F. Schaefer, W. A. Goddard, and W. J. Hunt, "Multiconfiguration Wavefunctions for the lowest (??*) Excited States of Ethylene", Chem. Phys. Lett. 15, 171 (1972).
49. D. R. Yarkony and H. F. Schaefer, "Walsh Diagram for Zinc Difluoride", Chem. Phys. Lett. 15, 514 (1972).
50. C. F. Bender, H. F. Schaefer, and P. A. Kollman, "The Long Range Intermolecular Potential of H2 - H2", Mol. Phys. 24, 235 (1972).
51. D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Theoretical Reaction Coordinate for the Methyl Isocyanide Isomerization", J. Am. Chem. Soc. 94, 5178 (1972).
52. P. S. Bagus, B. Liu, and H. F. Schaefer, "Electronic Structure and Properties of Krypton Difluoride", J. Am. Chem. Soc. 94, 6635 (1972).
53. D. H. Liskow and H. F. Schaefer, "Sign of the Dipole Moment and Other Properties of Methylsilane", J. Am. Chem. Soc. 94, 6641 (1972).
54. C. F. Bender, H. F. Schaefer, D. R. Franceschetti, and L. C. Allen, "Singlet-Triplet Energy Separation, Walsh-Mulliken Diagrams, and Single d-Polarization Effects in Methylene", J. Am. Chem. Soc. 94, 6888 (1972).
55. P. S. Bagus and H. F. Schaefer, "Localized and Delocalized 1s Hole States of the O2+ Molecular Ion", J. Chem. Phys. 56, 224 (1972).
56. T. G. Heil and H. F. Schaefer, "Potential Curves for the Valence-Excited States of Silicon Monoxide. A Theoretical Study", J. Chem. Phys. 56, 958 (1972).
57. H. F. Schaefer, D. Wallach, and C. F. Bender, "Interaction Potential Between Ground State Helium Atom and the B 1??+ State of the Hydrogen Molecule", J. Chem. Phys. 56, 1219 (1972).
58. W. H. Miller, C. A. Slocomb, and H. F. Schaefer, "Molecular Autoionization Lifetimes and Cross Sections for Penning Ionization: Numerical Results for He*(1s 2s 3S) + H(1s 2S)", J. Chem. Phys. 56, 1347 (1972).
59. P. K. Pearson, S. V. O'Neil, and H. F. Schaefer, "Role of Electron Correlation in A Priori Predictions of the Electronic Ground State of BeO", J. Chem. Phys. 56, 3938 (1972).
60. P. K. Pearson, S. V. O'Neil, and H. F. Schaefer, "Potential Energy Surface Including Electron correlation for the Chemical Reaction F + H2 ? FH + H. I. Preliminary Surface", J. Chem. Phys. 56, 4626 (1972).
61. D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Bending Frequency of the C3 Molecule", J. Chem. Phys. 56, 5075 (1972).
62. C. F. Bender and H. F. Schaefer, "Linear Symmetric H4", J. Chem. Phys. 57, 217 (1972).
63. V. Bondybey, P. K. Pearson, and H. F. Schaefer, "Theoretical Potential Energy Curves for OH, HF+, HF , HF-, NEH+, and NeH", J. Chem. Phys. 57, 1123 (1972).
64. D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Some Features of the CH3NC -> CH3CN Potential Surface", J. Chem. Phys. 47, 4509 (1972).
65. C. F. Bender, S. V. O'Neil, P. K. Pearson, and H. F. Schaefer, "Potential Energy Surface Including Electron Correlation for F + H2 ? FH + H: Refined Linear Surface", Science 176, 1412 (1972).
67. S. Rothenberg and H. F. Schaefer, "Molecular Properties of the Triatomic Difluorides BeF2, BF2, CF2, NF2, and OF2", J. Am. Chem. Soc. 95, 2095 (1973).
68. D. H. Liskow, H. F. Schaefer, P. S. Bagus, and B. Liu, "Probable Nonexistence of Xenon Monofluoride as a Chemically Bound Species in the Gas Phase", J. Am. Chem. Soc. 95, 4056 (1973).
69. R. W. Hand, W. J. Hunt, and H. F. Schaefer, "Electronic Structure of Iron Trifluoride", J. Am. Chem. Soc. 95, 4517 (1973).
70. S. V. O'Neil, P. K. Pearson, H. F. Schaefer, and C. F. Bender, " On the H + F2 ? HF + F Reaction. An Ab Initio Potential Energy Surface", J. Chem. Phys. 58, 1126 (1973).
71. P. S. Bagus and H. F. Schaefer, "7?+ and 7? States of Manganese Hydride", J. Chem. Phys. 58, 1844 (1973).
72. S. D. Augustin, W. H. Miller, P. K. Pearson, and H. F. Schaefer, "Potential Curves and Inelastic Cross Sections for Low Energy Collisions of O+ and He", J. Chem. Phys. 58, 2845 (1973).
73. G. M. Schwenzer, D. H. Liskow, H. F. Schaefer, P. S. Bagus, B. Liu, A. D. McLean, and M. Yoshimine, "Use of Nonrelativistic Wavefunctions for the Prediction of Properties of Molecules Containing Atoms of High Z. PbO as a Test Case", J. Chem. Phys. 58, 3181 (1973).
74. P. K. Pearson, W. J. Hunt, C. F. Bender, and H. F. Schaefer, "Simplest Halogen Atoms Plus Alkali Dimer Potential Surface; F+ Li2 -> LiF + Li", J. Chem. Phys. 58, 5358 (1973).
76. D. R. Yarkony, W. J. Hunt, and H. F. Schaefer, "Relation Between Electronic Structure and the Chemiluminecence Arising from Collisions Between Alkaline Earth Atoms and Halogen Molecules", Mol. Phys. 26, 941 (1973).
77. S. V. O'Neil, H. F. Schaefer, and C. F. Bender, "Barrier Height for the Exchange Reaction F + HF ? FH + F", Proc. Natl. Acad. Sci. (USA) 71, 104 (1974).
78. P. K. Pearson, G. L. Blackman, H. F. Schaefer, B. Roos, and U. Wahlgren, "HNC Molecule in Interstellar Space? Some Pertinent Theoretical Calculations", Astrophys. J. Lett. 184, 0 (1973).
79. C. W. Bauschlicher, S. V. O'Neil, R. K. Preston, H. F. Schaefer, and C. F. Bender, "Avoided Intersection of Potential Energy Surfaces: The (H+ + H2, H + H+?) System", J. Chem. Phys. 59, 1286 (1973).
80. B. J. Garrison, W. H. Miller, and H. F. Schaefer, "Penning and Associative Ionization of Triplet Metastable Helium Atoms", J. Chem. Phys. 59, 3193 (1973).
81. S. V. O'Neil, H. F. Schaefer, and C. F. Bender, "Geometry of the LiO2 Radical", J. Chem. Phys. 59, 3608 (1973).
83. D. R. Yarkony, H. F. Schaefer, and S. Rothenberg, "Geometries of the Methoxy Radical (X 2 E and A 2A1 States) and the Methoxide Ion", J. Am. Chem. Soc. 96, 656 (1974).
84. D. R. Yarkony, S. V. O'Neil, H. F. Schaefer, C. P. Baskin, and C. F. Bender, "Interaction Potential Between Two Rigid HF Molecules", J. Chem. Phys. 60, 855 (1974).
85. P. K. Pearson and H. F. Schaefer, "Some Properties of H2CN+: A Potentially Important Interstellar Species", Astrophys. J. 192, 33 (1974).
86. U. Wahlgren, B. Liu, P. K. Pearson, and H. F. Schaefer, "Theoretical Support for the Assignment of X-ogen to the HCO+ Molecular Ion", Nature 246, 4 (1973).
87. C. W. Bauschlicher and H. F. Schaefer, "Distortion of Atomic Orbitals within Molecules", Chem. Phys. Lett. 24, 412 (1974).
88. D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Potential Energy Surfaces Related to the Ion-Molecule Reaction C+ + H2", J. Chem. Phys. 61, 2507 (1974).
89. G. M. Schwenzer, S. V. O'Neil, H. F. Schaefer, C. P. Baskin, and C. F. Bender, "Geometries of the Excited Electronic States of HCN", J. Chem. Phys. 60, 2787 (1974).
91. C. F. Bender, C. W. Bauschlicher, and H. F. Schaefer, "Saddle Point Geometry and Barrier Height for H + F2 ? HF + F", J. Chem. Phys. 60, 3707 (1974).
92. D. R. Yarkony and H. F. Schaefer, "Triplet Electronic Ground State of Trimethylenemethane", J. Am. Chem. Soc. 96, 3754 (1974).
93. D. H. Liskow, J. M. McKelvey, C. F. Bender, and H. F. Schaefer, "A Priori Prediction of the Cohesive Energy of One-Dimensional Metallic Hydrogen", Phys. Rev. Lett 32, 933 (1974).
94. H. F. Schaefer and W. H. Miller, "Large Scale Scientific Computation via Minicomputer", Computers and Chemistry 1, 85 (1976).
95. D. R. Yarkony, H. F. Schaefer, and S. Rothenberg, "X 3A2, 1E, and b 1A1 Electronic States of Methylnitrene", J. Am. Chem. Soc. 96, 5974 (1974).
96. B. J. Garrison and H. F. Schaefer, "Molecular Properties of Excited Electronic States: The a 3A'' and ~ A 1A'' States of Formaldehyde", J. Chem. Phys. 61, 3039 (1974).
97. D. R. Yarkony and H. F. Schaefer, "Correlation Diagram for He + He ? Be", J. Chem. Phys. 61, 4921 (1974).
98. P. K. Pearson, H. F. Schaefer, J. H. Richardson, L. M. Stephenson, and J. I. Brauman, "Three Isomers of the NO2- Ion", J. Am. Chem. Soc. 96, 6778 (1974).
99. S. R. Ungemach and H. F. Schaefer, "The Weak Attraction Between Water and Methane", J. Am. Chem. Soc. 96, 7898 (1974).
100. H. F. Schaefer, "Potential Beneath the Surface", Chem. in Britain 11, 227 (1975).
101. C. E. Dykstra, P. K. Pearson, and H. F. Schaefer, "Electronic Structure of Nitrenes: LiN, The Simplest Ionic Species", J. Am. Chem. Soc. 97, 2321 (1975).
102. G. M. Schwenzer, H. F. Schaefer, and C. F. Bender, "Excited Electronic States of HNC, Hydrogen Isocyanide", J. Chem. Phys. 63, 569 (1975).
103. G. M. Schwenzer, H. F. Schaefer, and C. F. Bender, "Excited Electronic States of HNC, Hydrogen Isocyanide", J. Am. Chem. Soc. 97, 1393 (1975).
104. P. K. Pearson and H. F. Schaefer, "Potential Energy Surface for the Model Unimolecular Reaction HNC ? HCN", J. Chem. Phys. 62, 350 (1975).
105. P. Siegbahn and H. F. Schaefer, "Potential Energy Surfaces for H + Li2 ? LiH + Li. Ground State Surface from Large Scale Configuration Interaction", J. Chem. Phys. 62, 3488 (1975).
106. C. F. Bender, B. J. Garrison, and H. F. Schaefer, "A Critical Test of Semi-Empirical FH2 Potential Energy Surfaces: The Barrier Height for H + FH ? HF + H", J. Chem. Phys. 62, 1188 (1975).
107. C. W. Bausclicher, D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Model Studies of Chemisorption. Interaction Between Atomic Hydrogen and Beryllium Clusters", J. Chem. Phys. 62, 4815 (1975).
108. C. E. Dykstra and H. F. Schaefer, "Electronic Structure of Dicarbonyls: The Ground State of Glyoxal", J. Am. Chem. Soc. 97, 7210 (1975).
109. R. R. Lucchese and H. F. Schaefer, "Charge-Transfer Complexes. NH3-F2, NH3-Cl2, HN3-ClF, N(CH3)3-F2, N(CH3)3-ClF", J. Am. Chem. Soc. 97, 7205 (1975).
110. P. S. Bagus, B. Liu, D. H. Liskow, and H. F. Schaefer, "Electron Correlation and the Reality of XeF2", J. Am. Chem. Soc. 97, 7216 (1975).
111. G. M. Schwenzer, C. F. Bender, and H. F. Schaefer, "Confirmation of the Discrepancy Between Theory and Experiment for the ~B1 A'' State of HCN", Chem. Phys. Lett. 36, 179 (1975).
112. B. J. Garrison, W. A. Lester, Jr., and H. F. Schaefer, "Hartree-Fock Interaction Potential Between a Rigid Asymmetric Top and a Spherical Atom: (H2CO, He)", J. Chem. Phys. 63, 1449 (1975).
113. L. Radom and H. F. Schaefer, "Theoretical Predictions of the Molecular Structure of Sulphur Tetrafluoride", Australian J. Chem. 28, 2069 (1975).
114. D. R. Yarkony and H. F. Schaefer, "The Acetyl Cation and its Geometrical Isomers", J. Chem. Phys. 63, 4317 (1975).
115. D. R. Yarkony and H. F. Schaefer, "Multiplet Splittings in the Photoelectron Spectra of Organic Radicals: Trimethylenemethane", Chem. Phys. Lett. 35, 291 (1975).
116. J. W. Birks, H. S. Johnston, and H. F. Schaefer, "NeH2 Potential Energy Surface Including Electron Correlation", J. Chem. Phys. 63, 1741 (1975).
117. D. S. Marynick and H. F. Schaefer, "Theoretical Studies of Metal-Phosphosphate Interactions. The Interaction of Li+, Na+, K+, Be++, Mg++, and Ca++ with H2PO4- and (CH3O)2PO2-: Implications for Nucleic Acid Solvation", Proc. Natl. Acad. Sci. (USA) 72, 3794 (1975).
118. B. J. Garrison, W. A. Lester, Jr., P. Siegbahn, and H. F. Schaefer, "Effect of Electron Correlation on the H2CO-He Interaction Potential", J. Chem. Phys. 63, 4167 (1975).
120. C. E. Dykstra and H. F. Schaefer, "Electronic Structure of Dicarbonyls: Glyoxal Excited States", J. Am. Chem. Soc. 98, 401 (1976).
121. C. W. Bauschlicher, H. F. Schaefer, and C. F. Bender, "The Least-Motion Insertion Reaction CH2(1A1) + H2 -> CH4: Theoretical Study of a Process Forbidden by Orbital Symmetry", J. Am. Chem. Soc. 98, 1653 (1976).
122. C. P. Baskin, C. F. Bender, R. R. Lucchese, C. W. Bauschlicher, and H. F. Schaefer, "Molecular Structure and Properties of CH3BeF and CH3MgF", J. Mol. Struct. 32, 125 (1976).
123. S. R. Ungemach and H. F. Schaefer, "Molecular Structure of the ClF2 and ClF4 Radicals. A Theoretical Study", J. Am. Chem. Soc. 98, 1658 (1976).
124. D. R. Yarkony, H. F. Schaefer, and C. F. Bender, "Self-Consistent-Field Wavefunctions Using a Symmetry-Restricted Annihilation of Single-Excitations Procedure", J. Chem. Phys. 64, 981 (1976).
125. C. E. Dykstra and H. F. Schaefer, "Excited Electronic States of Ketene", J. Am. Chem. Soc. 98, 2689 (1976).
126. C. W. Bauschlicher, C. F. Bender, H. F. Schaefer, and P. S. Bagus, "Chemisorption and the Properties of Metal Clusters", Chem. Phys. 15, 227 (1976).
127. C. W. Bauschlicher, C. F. Bender, and H. F. Schaefer, "Transition States for the Abstraction Reactions of Triplet Methylene with Hydrogen and Methane", J. Am. Chem. Soc. 98, 3072 (1976).
128. R. B. Brewington, C. F. Bender, and H. F. Schaefer, "Tetrahedral Be4", J. Chem. Phys. 64, 905 (1976).
129. J. H. Meadows and H. F. Schaefer, " One- and Two-Configuration Hartree-Fock Limit Predictions for the Singlet-Triplet Separation in Methylene and Silylene", J. Am. Chem. Soc. 98, 4383 (1976).
130. S. R. Ungemach and H. F. Schaefer, "Basis Set Dependence of Ab Initio Predictions for AB4 Molecules", Chem. Phys. Lett. 38, 407 (1976).
131. H. F. Schaefer, "Molecular Electronic Structure Theory: 1972-1975", Ann. Rev. Phys. Chem. 27, 261 (1976).
132. W. C. Swope and H. F. Schaefer, "Model Organometallic Systems. The Interaction of 2S Be+, 1S Be, and 3P Be with Acetylene and Ethylene", J. Am. Chem. Soc. 98, 7962 (1976).
133. C. W. Bauschlicher, H. F. Schaefer, and P. S. Bagus, "Structure and Energetics of Simple Carbenes. CH2, CHF, CHCl, CHBr, CF2, CCl2", J. Am. Chem. Soc. 99, 7106 (1977).
134. C. F. Bender, J. H. Meadows, and H. F. Schaefer, "Potential Energy Surfaces for Ion-Molecule Reactions. Intersection of the 3A2 and 3B1 Surfaces of NH2+", Faraday Discuss. 62, 59 (1977).
135. R. R. Lucchese, K. Haber, and H. F. Schaefer, "Charge-Transfer Complexes. NH3-O3, NH3 - SO2, and N(CH3)3-SO2", J. Am. Chem. Soc. 98, 7617 (1976).
136. C. E. Dykstra and H. F. Schaefer, "Instructional Approach to Molecular Electronic Structure Theory", J. Chem. Ed. 54, 310 (1977).
137. S. Alexandratos, A. Steitwieser, and H. F. Schaefer, "The Simplest Metallocene: Cyclopentadienyllithium", J. Am. Chem. Soc. 98, 7959 (1976).
138. C. E. Dykstra, H. F. Schaefer, and W. Meyer, "A Theory of Self-Consistent Electron Pairs. Computational Methods and Preliminary Applications", J. Chem. Phys. 65, 2740 (1976).
139. H. F. Schaefer, C. F. Bender, and J. H. Richardson, "A Peroxy Isomer of Nitrogen Dioxide", J. Phys. Chem. 80, 2035 (1976).
140. R. R. Lucchese and H. F. Schaefer, "Dicyanocarbene: Triplet and Singlet Structures and Energetics", J. Am. Chem. Soc. 99, 13 (1977).
141. C. E. Dykstra, H. F. Schaefer, and W. Meyer, "Electron Correlation in Small Metal Clusters. Application of a Theory of Self-Consistent Electron Pairs to the Be4 System", J. Chem. Phys. 65, 5141 (1976).
142. C. W. Bauschlicher, K. Haber, H. F. Schaefer, and C. F. Bender, "Concerted Non-Least-Motion Pathway for the Singlet Methylene Insertion Reaction CH2(1A1) + H2 ? CH4", J. Am. Chem. Soc. 99, 3610 (1977).
143. B. R. Brooks and H. F. Schaefer, "A Model Transition-Metal Carbene System. MnCH2", Mol. Phys. 34, 193 (1977).
144. W. C. Swope and H. F. Schaefer, "Model Studies of ?-Bonded Organometallic Systems. Mn-C2H2 and Mn-C2H4", Mol. Phys. 34, 1037 (1977).
145. S. R. Ugemach, H. F. Schaefer, and B. Liu, "Concerning Ab Initio Potential Energy Surfaces for F+ H2", Faraday Discuss. 62, 330 (1977).
146. R. R. Lucchese, B. R. Brooks, J. H. Meadows, W. C. Swope, and H. F. Schaefer, "BERKELEY: An 'Open Ended' Configuration Interaction (CI) Program Designed for Minicomputers", J. Comp. Phys. 26, 243 (1978).
148. M. Trenary, H. F. Schaefer, and P. Kollman, "A Novel Class of Molecular Complexes. Li-NH3, Li-H2O, Li-HF, Li-H2S, Na-H2O, and Na-HF", J. Am. Chem. Soc. 99, 3885 (1977).
149. S. R. Ungemach, H. F. Schaefer, and B. Liu, "Theoretical Dipole Moment Function of the X 1?+ State of HI", J. Mol. Spec. 66, 99 (1977).
150. R. R. Lucchese and H. F. Schaefer, "Energy Separation Between the Open (C2v) and Closed (D3h) Forms of Ozone", J. Chem. Phys. 67, 848 (1977).
151. N. R. Carlsen and H. F. Schaefer, "Open (C2v) and Closed (D3h) Forms of the S3 Molecule, Thiozone", Chem. Phys. Lett. 48, 390 (1977).
152. H. F. Schaefer, "The Fuzzy Interface Between Surface Chemistry, Heterogeneous Catalysis, and Ortganometallic Chemistry", Acc. Chem. Res. 10, 287 (1977).
154. C. E. Dykstra, R. R. Lucchese, and H. F. Schaefer, "Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal", J. Chem. Phys. 67, 2422 (1977).
155. C. E. Dykstra, M. Hereld, R. R. Lucchese, H. F. Schaefer, and W. Meyer, "Molecular Structure of the Methyl Anion CH-3. An Investigation of the Effects of Electron Correlation Using the Theory of Self-Consistent Electron Pairs (SCEP)", J. Chem. Phys. 67, 4071 (1977).
156. R. R. Lucchese, H. F. Schaefer, and C. E. Dykstra, "Excitation Energies of the 3A and 3A' States of Acrolein and 3A' States of Acrolein", Chem. Phys. Lett. 51, 600 (1977).
157. L. Radom and H. F. Schaefer, "On the Limits of Stability of Multiply Charged Monocyclic Aromatic Cations: C3H3+, C4H42+, C5H53+, C6H64+, C7H7+, C8H82+,, C9H93+", J. Am. Chem. Soc. 99, 7522 (1977).
158. R. R. Lucchese and H. F. Schaefer, "Extensive Configuration Interaction (CI) Studies of the Methylene Single-Triplet Separtation", J. Am. Chem. Soc. 99, 6765 (1977).
159. B. R. Brooks and H. F. Schaefer, "Reactions of Carbynes. Potential Energy Surfaces for the Doublet and Quartet Methylidyne (CH) Reactions with Molecular Hydrogen", J. Chem. Phys. 67, 5146 (1977).
162. S. Bell and H. F. Schaefer, "Ab Initio SCF and CI Studies of Three States of NH2", J. Chem. Phys. 67, 5173 (1977).
163. C. F. Bender and H. F. Schaefer, "Ionic Excited States of Ne2F", Chem. Phys. Lett. 53, 27 (1978).
164. R. R. Lucchese and H. F. Schaefer, "Formulation of the Direct Configuration Interaction Method for Triplet Spin States. Applications to Glyoxal", J. Chem. Phys. 68, 769 (1978).
165. B. H. Mahan, H. F. Schaefer, and S. R. Ungemach, "Some Features of the Potential Energy Surface for the F+ + H2 Ion-Molecule Reaction", J. Chem. Phys. 68, 781 (1978).
167. R. R. Lucchese and H. F. Schaefer, "Metal Carbene Complexes and the Possible Role of Hydroxycarbene in Formaldehyde Laser Photochemistry", J. Am. Chem. Soc. 100, 298 (1978).
168. C. E. Dykstra and H. F. Schaefer, "The Vinylidene-Acetylene Rearrangement. An SCEP Study of Model Unimolecular Reaction", J. Am. Chem. Soc. 100, 1378 (1978).
169. C. E. Dykstra, A. S. Gaylord, W. D. Gwinn, W. C. Swope, and H. F. Schaefer, "The Uncoupled Symmetric Stretching Frequency of H3+", J. Chem. Phys. 68, 3951 (1978).
170. D. P. Craig, L. Radom, and H. F. Schaefer, "Multiply Charged Aromatic Cations: The Heptalenium Dication", Australian J. Chem. 31, 261 (1978).
171. M. Trenary, H. F. Schaefer, and P. A. Kollman, "Electronic Structure of Li-H2O and Related Neutral Molecular Complexes, Including Al-H2O", J. Chem. Phys. 68, 4047 (1978).
172. D. M. Hood, R. M. Pitzer, and H. F. Schaefer, "Equilibrium Geometry of the Trimethylenemethane and the Absence of an Adjacent Secondary Minimum on the Triplet Potential Energy Surface", J. Am. Chem. Soc. 100, 2227 (1978).
173. D. M. Hood and H. F. Schaefer, "Singlet-Triplet Energy Separation for Silaethylene", J. Chem. Phys. 68, 2985 (1978).
174. E. D. Jemmis, S. Alexandratos, P. R. Schleyer, A. Streitwieser, and H. F. Schaefer, "Ab Initio SCF-MO Study of Cyclopentadienylberyllium Hydride and Beryllocene", J. Am. Chem. Soc. 100, 5695 (1978).
175. C. W. Bauschlicher, P. S. Bagus, and H. F. Schaefer, "A Model Study in Chemisorption: Molecular Orbital Cluster Theory for Atomic Hydrogen on Be(0001)", IBM J. of Res. and Dev. 22, 213 (1978).
176. B. R. Brooks and H. F. Schaefer, "N(1Ag), T(3B1u) States of Vertical Ethylene", J. Chem. Phys. 68, 4839 (1978).
177. R. R. Lucchese, H. F. Schaefer, W. R. Rodwell, and L. Radom, "Fluorine Peroxide (FOOF): A Problem Molecule for Theoretical Structural Predictions", J. Chem. Phys. 68, 2507 (1978).
178. R. R. Lucchese, M. P. Conrad, and H. F. Schaefer, "Correlated Wave Functions for the Water Molecule", J. Chem. Phys. 68, 5292 (1978).
179. R. W. Wetmore and H. F. Schaefer, "Triplet Electronic States of Acetylene: cis and trans Structures and Energetics", J. Chem. Phys. 69, 1648 (1978).
181. M. P. Conrad and H. F. Schaefer, "Role of Different Isomers of the H2CN+ Ion in the Formation of Interstellar HCN and HNC", Nature 274, 456 (1978).
182. M. P. Conrad and H. F. Schaefer, "Absence of an Energetically Viable Pathway for Triplet 1,2 Hydrogen Shifts. A Theoretical Study of the Vinylidene-Acetylene Isomerization", J. Am. Chem. Soc. 100, 7820 (1978).
183. W. D. Laidig and H. F. Schaefer, "Structures of Energetics of Planar and Tetrahedral Dilithiomethane: A Near Degeneracy of Singlet and Triplet Electronic States", J. Am. Chem. Soc. 100, 5972 (1978).
184. B. R. Brooks and H. F. Schaefer, "The BERKELEY System. III. General Configuration-Interaction Methods for Open-Shell Molecular Electronic States", Int. J. Quantum Chem. 14, 603 (1978).
185. B. R. Brooks and H. F. Schaefer, "Sudden Polarization: The Pyramidalization of Twisted Ethylene", J. Am. Chem. Soc. 101, 307 (1979).
186. D. M. Hood, H. F. Schaefer, and R. M. Pitzer, "Planar 3A'2 - Orthogonal 1B1 Energy Separation for Trimethylenemethane", J. Am. Chem. Soc. 100, 8009 (1978).
187. W. C. Swope, Y. P. Lee, and H. F. Schaefer, "Diatomic Sulfur: Low-Lying Bound Molecular Electronic States of S2", J. Chem. Phys. 70, 947 (1979).
188. M. E. Zandler, J. D. Goddard, and H. F. Schaefer, "Effects of Electron Correlation on the Geometrical Structure of HCCN", J. Am. Chem. Soc. 101, 1072 (1979).
189. M. Trenary, M. E. Casida, B. R. Brooks, and H. F. Schaefer, "Three Isomers of the Al-C2H2 System", J. Am. Chem. Soc. 101, 1638 (1979).
190. B. R. Brooks and H. F. Schaefer, "The Graphical Unitary Group Approach to the Electron Correlation Problem. Methods and Preliminary Applications", J. Chem. Phys. 70, 5092 (1979).
191. M. P. Conrad, R. M. Pitzer, and H. F. Schaefer, "Geometrical Structure and Energetics of Closs's Diradical: 1,3-Cyclopentadiyl", J. Am. Chem. Soc. 101, 2245 (1979).
192. J. D. Goddard and H. F. Schaefer, "The Photodissociation of Formaldehyde: Potential Energy Surface Features", J. Chem. Phys. 70, 5117 (1979).
193. D. M. Hood, R. M. Pitzer, and H. F. Schaefer, "Electronic Structure of Homoleptic Transition Metal Hydrides: TiH4, VH4, CrH4, FeH4, CoH4, NiH4", J. Chem. Phys. 71, 705 (1979).
194. N. C. Handy, J. D. Goddard, and H. F. Schaefer, "Generalization of the Direct Configuration Interaction Method to the Hartree-Fock Interacting Space for Doublets, Quartets, and Open Shell Singlets. Applications to NO₂ and NO₂^-", J. Chem. Phys. 71, 426 (1979).
195. C. F. Bender, T. N. Rescigno, H. F. Schaefer, and A. E. Orel, "Potential Energy Curves for Diatomic Zinc and Cadmium", J. Chem. Phys. 71, 1122 (1979).
196. J. D. Goddard, N. C. Handy, and H. F. Schaefer, "Gradient Techniques for Open-Shell Restricted Hartree Fock and Multi-Configuration Self-Consistent Field Methods", J. Chem. Phys. 71, 1525 (1979).
197. H. F. Schaefer, "The 1,2 Hydrogen Shift: A Common Vehicle for the Disappearance of Evanescent Molecular Species", Acc. Chem. Res. 12, 288 (1979).
198. W. C. Swope, Y. P. Lee, and H. F. Schaefer, "Sulfur Oxide: Los-Lying Bound Molecular Electronic States of SO", J. Chem. Phys. 71, 3761 (1979).
199. M. E. Casida, M. L. Chen, R. D. MacGregor, and H. F. Schaefer, "Walsh's Rules and Small Bond Angle States of Triatomic Dihydride Molecules", Israel J. Chem. 19, 127 (1980).
200. R. M. Pitzer and H. F. Schaefer, "Conformational Preferences and Electronic Structures of Ni(C2H4)2 and Ni(C2H4)3", J. Am. Chem. Soc. 101, 7176 (1979).
201. W. D. Laidig and H. F. Schaefer, "1,1 Dilithioethylene: A Ground State Triplet Olefin with Nearly Free Rotation about the Double Bond", J. Am. Chem. Soc. 101, 7184 (1979).
202. B. R. Brooks, W. D. Laidig, P. Saxe, N. C. Handy, and H. F. Schaefer, "The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation", Physica Scripta 21, 312 (1980).
203. J. Demuynck and H. F. Schaefer, "The Gas Phase Structure of Transition Metal Dihydrides", J. Chem. Phys. 72, 311 (1980).
204. A. Komornicki, J. D. Goddard, and H. F. Schaefer, "The Reaction of Acetylene with Fulminic Acid. The Prototype 1,3-Dipolar Cycloaddition", J. Am. Chem. Soc. 102, 1763 (1980).
205. R. W. Wetmore, H. F. Schaefer, P. C. Hiberty, and J. I. Brauman, "Dipole-Supported States: A Very Low-Lying Excited State of the Acetaldehyde Enolate Anion", J. Am. Chem. Soc. 102, 5470 (1980).
206. M. L. Chen and H. F. Schaefer, "Potential Energy Surface for the Li + HF ? LiF + H Reaction", J. Chem. Phys. 72, 4376 (1980).
207. L. Radom, H. F. Schaefer, and M. A. Vincent, "The C7H6 Isomers: Cycloheptatrienylidene and Phenylcarbene", Nouv. J. Chem. 4, 411 (1980).
209. P. Saxe, Y. Yamaguchi, P. Pulay, and H. F. Schaefer, "Transition State Vibrational Analysis for the Methyl Isocyanide Rearrangement CH3NC ? CH3CN", J. Am. Chem. Soc. 102, 3718 (1980).
210. B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, "Analytic Gradients from Correlated Wave Functions via the Two Particle Density Matrix and the Unitary Group Approach", J. Chem. Phys. 72, 4652 (1980).
211. W. C. Swope, H. F. Schaefer, and D. R. Yarkony, "A Genealogical Electronic Coupling Procedure Incorporating the Hartree-Fock Interacting Space and Suitable for Degenerate Point Groups. Application to Excited States of BH3", J. Chem. Phys. 73, 407 (1980).
212. P. Saxe and H. F. Schaefer, "Can Cyclopropyne Really Be Made?", J. Am. Chem. Soc. 102, 3239 (1980).
213. W. D. Laidig and H. F. Schaefer, "Some Characteristics of the Intravalence Triplet-Triplet Electronic Transition in HCN", J. Chem. Phys. 73, 1470 (1980).
214. W. D. Laidig, P. Saxe, and H. F. Schaefer, "Multiconfiguration Self-Consistent-Field Study of the Importance of Triply- and Quadruply-Excited Electronic Configurations in the Water Molecule", J. Chem. Phys. 73, 1765 (1980).
215. Y. Yamaguchi and H. F. Schaefer, "A Systematic Theoretical Study of Harmonic Vibrational Frequencies: The Ammonium Ion NH4+ and Other Simple Molecules", J. Chem. Phys. 73, 2310 (1980).
216. K. S. Kim and H. F. Schaefer, "Geometric Isomerism in Triplet Carbenes: Carbohydroxycarbene", J. Am. Chem. Soc. 102, 5389 (1980).
217. D. J. Fox, D. Ray, P. C. Rubesin, and H. F. Schaefer, "The Prototype Aluminum-Carbon Single, Double, and Triple Bonds: Al-CH3, Al=CH2, and Al=CH", J. Chem. Phys. 73, 3246 (1980).
218. T. L. Allen, J. D. Goddard, and H. F. Schaefer, "A Possible Role for Triplet H2CN+ Isomers in the Formation of HCN and HNC in Interstellar Clouds", J. Chem. Phys. 73, 3255 (1980).
219. S. K. Gray, W. H. Miller, Y. Yamaguchi, and H. F. Schaefer, "Reaction Path Hamiltonian: Tunneling Effects in the Unimolecular Isomerization HNC ? HCN", J. Chem. Phys. 73, 2733 (1980).
220. J. Demuynck, D. J. Fox, Y. Yamaguchi, and H. F. Schaefer, "Triplet Methylnitrene: An Indefinitely Stable Species in the Absence of Collisions", J. Am. Chem. Soc. 102, 6204 (1980).
221. S. P. So, R. W. Wetmore, and H. F. Schaefer, "Excited Singlet Electronic States of Acetylene: cis and trans Structures and Energetics", J. Chem. Phys. 73, 5706 (1980).
222. J. D. Goddard, Y. Yoshioka, and H. F. Schaefer, "Methylsilylene, Silaethylene, and Silylmethylene: Energies, Structures, and Unimolecular Reactivities", J. Am. Chem. Soc. 102, 7644 (1980).
223. S. C. DeCastro, H. F. Schaefer, and R. M. Pitzer, "Electronic Structure of the N4+ Molecular Ion", J. Chem. Phys. 74, 550 (1981).
224. Y. Osamura, J. D. Goddard, and H. F. Schaefer, "Near Degenerate Rearrangement Between the Radical Cations of Formaldehyde and Hydroxymethylene", J. Chem. Phys. 74, 617 (1981).
225. H. F. Schaefer, "Approaching the Hartree-Fock Limit for Organotransition Metal Complexes", J. Mol. Struct. 76, 117 (1981).
226. Y. Yoshioka, J. D. Goddard, and H. F. Schaefer, "Analytic Configuration Interaction Gradient Studies of SH4, Sulfurane", J. Chem. Phys. 74, 1855 (1981).
227. Y. Osamura, H. F. Schaefer, S. K. Gray, and W. H. Miller, "Vinylidene: A Very Shallow Minimum on the C2H2 Potential Energy Surface. Static and Dynamical Considerations", J. Am. Chem. Soc. 103, 1904 (1981).
228. M. L. Chen, R. W. Wetmore, and H. F. Schaefer, "Mechanisms of the H + O3 Reaction", J. Chem. Phys. 74, 2938 (1981).
229. S. K. Gray, W. H. Miller, Y. Yamaguchi, and H. F. Schaefer, "Tunneling in the Unimolecular Decomposition of Formaldehyde: A More Quantitative Study", J. Am. Chem. Soc. 103, 1900 (1981).
230. J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, "Features of the H2CO Potential Energy Hypersurface Pertinent to Formaldehyde Photodissociation", J. Chem. Phys. 75, 3459 (1981).
231. W. D. Laidig and H. F. Schaefer, "Large Multiconfiguration Self-Consistent-Field Wavefunctions for the Ozone Molecule", J. Chem. Phys. 74, 3411 (1981).
232. Y. Osamura and H. F. Schaefer, "Internal Rotation Barrier and Transition State for Glyoxal", J. Chem. Phys. 74, 4576 (1981).
234. P. Saxe, H. F. Schaefer, and N. C. Handy, "Exact Solution (Within a Double-Zeta Basis Set) of Schrodinger's Electronic Equation for Water", Chem. Phys. Lett. 79, 202 (1981).
235. Y. Osamura and H. F. Schaefer, "Toward the Spectroscopic Identification of Vinylidene, H2C=C:", Chem. Phys. Lett. 79, 412 (1981).
236. P. Saxe, H. F. Schaefer, and N. C. Handy, "Methylene Singlet-Triplet Separation: An Explicit Variational Treatment of Many-Body Correlation Effects", J. Phys. Chem. 85, 745 (1981).
237. D. Spangler, J. J. Wendoloski, M. Dupuis, M. L. Chen, and H. F. Schaefer, "Geometry and Electronic Structure of (CO)3NiCH2. A Model Transition Metal Carbene", J. Am. Chem. Soc. 103, 3958 (1981).
238. Y. Yoshioka, J. D. Goddard, and H. F. Schaefer, "Theoretical Challenge to the Experimentally Determined Geometrical Structure of Dimethylsilaethylene", J. Am. Chem. Soc. 103, 2452 (1981).
239. Y. Yoshioka, H. F. Schaefer, and K. D. Jordan, "Theoretical Investigation of the Electron Affinity of CO2", J. Chem. Phys. 75, 1040 (1981).
240. L. Farnell, J. Kao, L. Radom, and H. F. Schaefer, "Structures and Stabilities of Isomeric [10] Annulenes", J. Am. Chem. Soc. 103, 2147 (1981).
241. M. R. Hoffman and H. F. Schaefer, "Hydroxycarbene (HCOH) and Protonated Formaldehyde: Two Potentially Observable Interstellar Molecules", Astrophys. J. 249, 563 (1981).
242. M. A. Vincent and H. F. Schaefer, "Diborane(4), (B2H4): The Boron Hydride Analogue of Ethylene", J. Am. Chem. Soc. 103, 5677 (1981).
244. R. M. Pitzer, J. D. Goddard, and H. F. Schaefer, "Bis(cyclobutadiene) Nickel: Goemetrical and Electronic Structure", J. Am. Chem. Soc. 103, 5681 (1981).
245. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Analytic Configuration Interaction (CI) Gradient Techniques for Potential Energy Hypersurfaces. A Method for Open-Shell Molecular Wave Functions", J. Chem. Phys. 75, 2919 (1981).
246. Y. Osamura, H. F. Schaefer, M. Dupuis, and W. A. Lester, Jr., "A Unimolecular Reaction ABC ? A + B + C Involving Three Product Molecules and a Single Transition State. Photodissociation of Glyoxal: HCOHCO ? H2 + CO + CO", J. Chem. Phys. 75, 5828 (1981).
247. Y. Yoshioka and H. F. Schaefer, "Theoretical Studies of the 1,2 Hydrogen Shift. 11. The Controversial Barrier Height Between Silaethylene and Methylsilylene", J. Am. Chem. Soc. 103, 7366 (1981).
248. K. S. Kim, S. P. So, and H. F. Schaefer, "Structure and Energetics of Realistic Carbynes: (Carbohydroxy)carbyne, (HOCOC:)", J. Am. Chem. Soc. 104, 1457 (1982).
249. J. D. Goddard, Y. Osamura, and H. F. Schaefer, "Complete Theoretical Structures for the Classical and Nonclassical Forms of the 2-Norbornyl Cation and for Edge-Protonated Norticyclene", J. Am. Chem. Soc. 104, 3258 (1982).
250. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Generalization of Analytic Configuration Interaction (CI) Gradient Techniques for Potential Energy Hypersurfaces, Including a Solution to the coupled Perturbed Hartree-Fock Equations for Multiconfiguration SCF Molecular Wave Functions", J. Chem. Phys. 77, 383 (1982).
251. Y. Osamura, Y. Yamaguchi, P. Saxe, M. A. Vincent, J. F. Gaw, and H. F. Schaefer, "Unified Theoretical Treatment of Analytic First and Second Energy Derivatives in Open-Shell Hartree-Fock Theory", Chem. Phys. 72, 131 (1982).
252. H. F. Schaefer, "The Silicon-Carbon Double Bond: a Healthy Rivalry Between Theory and Experiment", Acc. Chem. Res. 15, 283 (1982).
253. M. A. Vincent, Y. Yoshioka, and H. F. Schaefer, "High Spin Electroni States of the Experimentally Observed Molecular Ions MnCH2+ and CrCH2+", J. Phys. Chem. 86, 3905 (1982).
254. P. Saxe, D. J. Fox, H. F. Schaefer, and N. C. Handy, "The Shape-Driven Graphical Unittary Group Approach to the Electron Correlation Problem. Application to the Ethylene Molecule", J. Chem. Phys. 77, 5584 (1982).
255. P. Saxe, Y. Yamaguchi, and H. F. Schaefer, "Analytic Second Derivatives in Restricted Hartree-Fock Theory. A Method for High-Spin Open-Shell Molecular Wave Functions", J. Chem. Phys. 77, 5647 (1982).
256. G. P. Raine, H. F. Schaefer, and R. C. Haddon, "The Dimers of Carbon Monoxide and Carbon Monosulfide. Chemically Bound Triplet Electronic Ground States", J. Am. Chem. Soc. 105, 194 (1983).
257. M. A. Vincent and H. F. Schaefer, "Isomeric Structures of CH2LiF, the Prototype Carbenoid", J. Chem. Phys. 77, 6103 (1982).
258. D. J. Fox and H. F. Schaefer, "Terminal vs. Bridge Bonding of Methylene to Metal Systems: Al2CH2 as a Model System", J. Chem. Phys. 78, 328 (1983).
259. G. Fitzgerald, P. Saxe, and H. F. Schaefer, "Singlet Cyclobutyne: A Relative Minimum on the C4H4 Potential Energy Hypersurfaces?", J. Am. Chem. Soc. 105, 690 (1983).
260. P. Saxe and H. F. Schaefer, "Cyclic D6h Hexaazabenzene - A Relative Minimum on the N6 Potential Energy Hypersurface?", J. Am. Chem. Soc. 105, 1760 (1983).
261. Y. Yamaguchi, J. F. Gaw, and H. F. Schaefer, "Molecular Clustering About a Positive Ion. Structures, Enrgetics and Vibrational Frequencies of the Protonated Hydrogen Clusters H3+, H5+, H7+, H9+", J. Chem. Phys. 78, 4074 (1983).
262. S. Saebo, L. Radom, and H. F. Schaefer, "The Weakly Exothermic Rearrangement of Methoxy Radical (CH3O) to the Hydroxymethyl Radical (CH2OH)", J. Chem. Phys. 78, 845 (1983).
263. M. R. Hoffmann, Y. Yoshioka, and H. F. Schaefer, "Vibrational Frequencies for Silaacetylene and its Silylidene and Vinylidene Isomers", J. Am. Chem. Soc. 105, 1084 (1983).
264. M. A. Vincent, P. Saxe, and H. F. Schaefer, "Rotational Invariance in Analytic First, Second, and Third Energy Derivative Studies in Molecular Electronic Structure Theory", Chem. Phys. Lett. 94, 351 (1983).
265. Y. Yamaguchi, Y. Osamura, G. Fitzgerald, and H. F. Schaefer, "Analytic Force Constants for Post-Hartree-Fock Wave Functions: The Simplest Case", J. Chem. Phys. 78, 1607 (1983).
266. J. Bicerano, H. F. Schaefer, and W. H. Miller, "Structure and Tunneling Dynamics of Malonaldehyde, A Theoretical Study", J. Am. Chem. Soc. 105, 2550 (1983).
267. Y. Osamura, Y. Yamaguchi, P. Saxe, D. J. Fox, M. A. Vincent, and H. F. Schaefer, "Analytic Second Derivative Techniques for Self-Consistent-Field Wave Functions. A New Approach to the Solution of the Coupled Perturbed Hartree-Fock Equations", J. Mol. Struct. 103, 183 (1983).
268. P. S. Bagus, H. F. Schaefer, and C. W. Bauschlicher, "The Convergence of the Cluster Model for the Study of Chemisorption: Be36H", J. Chem. Phys. 78, 1390 (1983).
269. K. S. Kim, H. F. Schaefer, L. Radom, J. A. Pople, and J. S. Binkley, "Vibrational Frequencies of the HCCN Molecule. A Near Degeneracy Between Bent Cyanocarbene and Linear Allene-Related Geometries", J. Am. Chem. Soc. 105, 4148 (1983).
270. M. A. Vincent, H. F. Schaefer, A. Schier, and H. Schmidbaur, "Molecular and Electronic Structure of Phosphonium Cyclopropylide (H3P=C(CH2)2: A Theoretical Study", J. Am. Chem. Soc. 105, 3806 (1983).
271. G. Fitzgerald and H. F. Schaefer, "Structures, Energetics, and Vibrational Frequencies of Cyclopropyne", Israel J. Chem. 23, 93 (1983).
272. M. A. Vincent and H. F. Schaefer, "Some Unexpected Relationships Between First, Second and Third Derivative Electron Repulsion Integrals for Diatomic and Triatomic Molecules", Theo. Chim. Acta 64, 21 (1983).
273. M. E. Colvin, G. P. Raine, H. F. Schaefer, and M. Dupuis, "Infrared Intensities of H3O+, H2DO+, HD2O+, and D3O+", J. Chem. Phys. 79, 1551 (1983).
274. R. S. Grev and H. F. Schaefer, "Transition State and Barrier Height for theSilanediyl Insertion Reaction SiH2 + H2 ? SiH4", Chem. Comm. , 785 (1983).
275. M. E. Colvin, R. S. Grev, H. F. Schaefer, and J. Bicerano, "~X 1A1, a 3B1, and A 1B1 Electronic States of Silylenes. Structures and Vibrational Frequencies of SiH2, SiHF, and SiF2", Chem. Phys. Lett. 99, 399 (1983).
276. G. Fitzgerald and H. F. Schaefer, "In Pursuit of Cyclobutyne: Stable and Potentially Observable Species", Industrial Chem. News 4, 32 (1983).
277. Y. Yamaguchi, Y. Osamura, and H. F. Schaefer, "Analytic Energy Second Derivatives for Two-Configuration Self-Consistent-Field Wavefunctions. Application to Twisted Ethylene and to the Trimethylene Diradical", J. Am. Chem. Soc. 105, 7506 (1983).
278. K. Raghavachari, R. C. Haddon, P. R. Schleyer, and H. F. Schaefer, "Effects of Electron Correlation on the Energies of 2-Norbornyl Cation Structures. Evaluation of the Nonclassical Stabilization Energy", J. Am. Chem. Soc. 105, 5915 (1983).
279. M. R. Hoffmann, W. D. Laidig, K. S. Kim, D. J. Fox, and H. F. Schaefer, "Electronic Symmetry Breaking in Polyatomic Molecules. Multiconfiguration Self-Consistent-Field Study of the Cyclopropenyl Radical, C3H3", J. Chem. Phys. 80, 338 (1984).
280. G. P. Raine, H. F. Schaefer, and N. C. Handy, "The HO₂⁺ Molecular Ion. Geometrical Structure and Vibrational Frequencies", J. Chem. Phys. 80, 319 (1984).
281. D. J. Fox, Y. Osamura, M. R. Hoffmann, J. F. Gaw, G. Fitzgerald, Y. Yamagtuchi, and H. F. Schaefer, "Analytic Energy Second Derivatives for General Correlated Wavefunctions, Including a Solution of the First-Order Coupled-Perturbed Configuration-Interaction Equations", Chem. Phys. Lett. 102, 17 (1983).
282. J. Breulet and H. F. Schaefer, "Conrotatory and Disrotatory Stationary Points for the Electrocyclic Isomerization of Cyclobutene to cis-Butadiene", J. Am. Chem. Soc. 106, 1221 (1984).
283. M. R. Hoffmann, D. J. Fox, J. F. Gaw, Y. Osamura, Y. Yamaguchi, R. S. Grev, G. Fitzgerald, H. F. Schaefer, P. J. Knowles, and N. C. Handy, "Analytic Energy Second Derivatives for General MCSCF Wavefunctions", J. Chem. Phys. 80, 2660 (1984).
285. T. J. Lee and H. F. Schaefer, "Vibrational Frequencies and Infrared Intensities for H2 CN+, Protonated HCN", J. Chem. Phys. 80, 2977 (1984).
286. N. C. Handy, R. J. Harrison, P. J. Knowles, and H. F. Schaefer, "An Accurate Variational Wavefunction for Lithium Hydride", J. Phys. Chem. 88, 4852 (1984).
287. W. D. Laidig, Y. Yamaguchi, and H. F. Schaefer, "Where to Look for the Electronic Spectrum of Hydrogen Isocyanide, HNC", J. Chem. Phys. 80, 3069 (1984).
288. R. S. Grev and H. F. Schaefer, "An Energetically Low-Lying Silacyclopropyne Isomer of SiC2", J. Chem. Phys. 80, 3552 (1984).
289. J. F. Gaw, Y. Yamaguchi, M. A. Vincent, and H. F. Schaefer, "Vibrational Frequency Shifts in Hydrogen-Bonded Systems: The Hydrogen Fluoride Dimer and Trimer", J. Am. Chem. Soc. 106, 3133 (1984).
290. L. M. Ziurys, D. P. Clemens, R. J. Saykally, M. E. Colvin, and H. F. Schaefer, "A Search for Interstellar Silicon Nitride", Astrophys. J. 281, 219 (1984).
291. M. E. Colvin, J. Breulet, and H. F. Schaefer, "When Might Silylenes Behave More Like Carbenes? SiHLi, a Triplet Silylene", Tetrahedron Symposium 41, 1429 (1985).
292. T. Carrington, L. M. Hubbard, H. F. Schaefer, and W. H. Miller, "Vinylidene: Potential Energy Surface and Unimolecular Reaction Dynamics", J. Chem. Phys. 80, 4347 (1984).
293. M. J. Frisch, J. S. Binkley, and H. F. Schaefer, "Ab Initio Calculation of Reaction Energies. Basis Set Dependence of Relative Energies on the FH2 and H2 CO Potential Energy Surfaces", J. Chem. Phys. 81, 1882 (1984).
294. T. J. Lee, D. J. Fox, H. F. Schaefer, and R. M. Pitzer, "Analytic Second Derivatives for Renner-Teller Potential Energy Surfaces. Examples of the Five Distinct Cases", J. Chem. Phys. 81, 356 (1984).
296. G. Fitzgerald and H. F. Schaefer, "The Cyclic, Two-Hydrogen-Bond, Form of the HO2 Dimer", J. Chem. Phys. 81, 362 (1984).
297. Y. Yamaguchi and H. F. Schaefer, "Equilibrium Geometries for Triplet Trimethylene, CH2CH2CH2", J. Am. Chem. Soc. 106, 5115 (1984).
298. J. Breulet, T. J. Lee, and H. F. Schaefer, "Comparison Between the s-Cis and Gauche Conformers of 1,3 Butadiene", J. Am. Chem. Soc. 106, 6250 (1984).
300. G. P. Raine and H. F. Schaefer, "Vibrational Frequencies for the Classical and Nonclassical Forms of Protonated Acetylene - C2H+3", J. Chem. Phys. 81, 4034 (1984).
301. N. C. Handy and H. F. Schaefer, "On the Evaluation of Analytic Energy Derivatives for Correlated Wavefunctions", J. Chem. Phys. 81, 5031 (1984).
302. G. Frenking and H. F. Schaefer, "The Nature of the Boron-Carbon Double Bond in 2,4-Diboramethylenecyclopropane", Chem. Phys. Lett. 109, 521 (1984).
303. T. J. Lee, A. Bunge, and H. F. Schaefer, "Toward the Laboratory Identification of Cyclopropenylidene", J. Am. Chem. Soc. 107, 137 (1985).
304. J. F. Gaw, Y. Yamaguchi, and H. F. Schaefer, "Analytic Third Derivatives for Self-Consistent-Field Wave Functions", J. Chem. Phys. 81, 6395 (1984).
305. M. E. Colvin and H. F. Schaefer, "Silacyclobutadiene: Singlet and Triplet Geometries, Vibrational Frequencies, and Electronic Structures", Faraday Symp. Chem. Soc. (London) 19, 39 (1984).
306. G. Frenking and H. F. Schaefer, "The Silaformyl Radical HSiO and its Energetically Lower-Lying Isomer SiOH", J. Chem. Phys. 82, 4585 (1985).
307. M. J. Frisch, B. Liu, J. S. Binkley, H. F. Schaefer, and W. H. Miller, "Further Theoretical Examination of the F+H2 Entrance Channel Barrier", Chem. Phys. Lett. 114, 1 (1985).
308. M. J. Frisch, A. C. Scheiner, H. F. Schaefer, and J. S. Binkley, "The Malonaldehyde Equilibrium Geometry: A Major Structural Shift Due to the Effects of Electron Correlation", J. Chem. Phys. 82, 4194 (1985).
309. M. J. Frisch, H. F. Schaefer, and J. S. Binkley, "Theoretical Study of the Structure and Spectroscopic Characteristics of Protonated Carbon Dioxide", J. Phys. Chem. 89, 2192 (1985).
310. R. S. Grev and H. F. Schaefer, "Geometrical Structure and Vibrational Frequencies of Several Electronic States of Si2C", J. Chem. Phys. 82, 4126 (1985).
311. H. F. Schaefer, "Fifth American Conference on Theoretical Chemistry", J. Phys. Chem. 89, 2121 (1985).
312. M. R. Hoffmann and H. F. Schaefer, "The Treatment of Triple Excitations within the Coupled Cluster Description of Molecular Electronic Structure", J. Chem. Phys. 83, 703 (1985).
313. T. J. Lee and H. F. Schaefer, "Systematic Study of Molecular Anions Within the Self-Consistent-Field Approximation: OH-, CN-, C2H-, NH-2, and CH-3", J. Chem. Phys. 83, 1784 (1985).
314. A. C. Scheiner and H. F. Schaefer, "Why the Energetic Minimum Al - Vinylidene is Not Observed in Low Temperature Aluminum + Acetylene Reactions", J. Am. Chem. Soc. 107, 4451 (1985).
315. G. Fitzgerald and H. F. Schaefer, "Analytic Energy Derivative Methods for Excited States of the Same Symmetry as the Electronic Ground State", J. Chem. Phys. 83, 1162 (1985).
316. M. R. Hoffmann and H. F. Schaefer, "A Full Coupled-Cluster Singles,Doubles, and Triples Model for the Descriptions of Electron Correlation", Advances in Quantum Chemistry 18, 207 (1986).
317. J. F. Gaw and H. F. Schaefer, "Molecular Structures and Energetics for the Lowest Triplet States of Glyoxal", J. Chem. Phys. 83, 1741 (1985).
318. H. F. Schaefer and Y. Yamaguchi, "A New Dimension to Quantum Chemistry: Theoretical Methods for the Analytic Evaluation of First, Second, and Third Derivatives of the Molecular Electronic Energy with Respect to Nuclear Coordinates", J. Mol. Struct. 135, 369 (1986).
319. R. S. Grev and H. F. Schaefer, "The Ground State of Si3. Two Near Degenerate Isomers", Chem. Phys. Lett. 119, 111 (1985).
320. T. J. Lee, H. F. Schaefer, and E. A. Magnusson, "Geometrical Structures of Four Conformers of the Phosphocenium Ion, P(C5H5)+2. A Phosporous Sandwich?", J. Am. Chem. Soc. 107, 7239 (1985).
321. M. E. Colvin, H. F. Schaefer, and J. Bicerano, "SiLiF: The Competition between Electronic Effects Favoring Singlet and Triplet Ground States. A Case Study", J. Chem. Phys. 83, 4581 (1985).
322. R. Murphy, H. F. Schaefer, R. H. Nobes, L. Radom, and R. M. Pitzer, "The Equilibrium Geometry of F+2 in its Ground Electronic State. A Simple Example of the Effects of Symmetry Breaking on an Observable Molecular Property", Int. Rev. Phys. Chem. 5, 229 (1986).
323. T. L. Allen, A. C. Scheiner, Y. Yamaguchi, and H. F. Schaefer, "Low-Lying Triplet States of Diphosphene, HP=PH, and Diphosphinylidene, H2P=P", Chem. Phys. Lett. 121, 154 (1985).
324. E. Magnusson and H. F. Schaefer, "Multiple d-Type Basis Functions for Molecules Containing Second Row Atoms", J. Chem. Phys. 83, 5721 (1985).
325. G. Fitzgerald, T. J. Lee, H. F. Schaefer, and R. J. Bartlett, "The Open Chain or Chemically Bonded Structure of H2O4: the Hydroperoxyl Radical Dimer", J. Chem. Phys. 83, 6275 (1985).
326. H. F. Schaefer, "The F + H2 Potential Energy Surface: The Ecstasy and the Agony", J. Phys. Chem. 89, 5336 (1985).
328. H. F. Schaefer, "Methylene: A Paradigm for Computational Quantum Chemistry", Science 231, 1100 (1986).
331. M. J. Frisch, J. E. Del Bene, J. S. Binkley, and H. F. Schaefer, "Extensive Theoretical Studies of the Hydrogen-Bonded Complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H2, F2H-, and (NH3)2", J. Chem. Phys. 84, 2279 (1986).
332. Y. Yamaguchi, M. J. Frisch, J. F. Gaw, H. F. Schaefer, and J. S. Binkley, "Analytic Evaluation and Basis Set Dependence of Intensities of Infrared Spectra", J. Chem. Phys. 84, 2262 (1986).
333. D. A. Clabo and H. F. Schaefer, "The Silicon Analog of Benzene-Hexasilabenzene (Si6H6)", J. Chem. Phys. 84, 1664 (1986).
334. M. J. Frisch, Y. Yamaguchi, J. F. Gaw, and H. F. Schaefer, "Analytic Raman Intensities from Molecular Electronic Wave Functions", J. Chem. Phys. 84, 531 (1986).
335. Y. Yamaguchi, M. J. Frisch, T. J. Lee, H. F. Schaefer, and J. S. Binkley, "Analytic Evaluation of Infrared Intensities and Polarizabilities by Two-Configuration Self-Consistent Field Wave Functions", Theo. Chim. Acta 69, 337 (1986).
336. W. D. Allen and H. F. Schaefer, "Ab Initio Studies of the Low-Lying Electronic States of Ketene", J. Chem. Phys. 84, 2212 (1986).
337. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Second-Order Coupled Perturbed Hartree-Fock Equations for Closed-Shell and Open-Shell Self-Consistent-Field Wavefunctions", Chem. Phys. 103, 227 (1986).
338. W. D. Allen, J. E. Bertie, M. V. Falk, B. A. Hess, G. B. Mast, D. A. Othen, L. J. Schaad, and H. F. Schaefer, "The Experimental Vibrational Spectra, Vibrational Assignment and Normal Coordinate Analysis of Thiirane-h4 and d4 and cis- and trans-1,2-Dideuteriothiirane; and Ab Initio Theoretical IR Spectra of Thiirane, Thiirene and Isotopically Substituted Deriva", J. Chem. Phys. 84, 4211 (1986).
339. G. Frenking, R. B. Remington, and H. F. Schaefer, "Structures and Energies of Singlet Silacyclopropenylidene and 14 Higher Lying C2SiH2 Isomers", J. Am. Chem. Soc. 108, 2169 (1986).
340. M. Dupuis, G. Fitzgerald, B. Hammond, W. A. Lester, Jr., and H. F. Schaefer, "Theoretical Study of the H+O3 ?? OH+O2 ?? O+HO2 System", J. Chem. Phys. 84, 2691 (1986).
341. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer, "The Diagonal Correction to the Born-Oppenheimer Approximation: Its Effect on the Singlet-Triplet Splitting of CH₂ and Other Molecular Effects", J. Chem. Phys. 84, 4481 (1986).
342. R. B. Remington, T. J. Lee, and H. F. Schaefer, "[5] Paracyclophane: Molecular Structure and Implications for Aromaticity", Chem. Phys. Lett. 124, 199 (1986).
343. J. S. Binkley, M. J. Frisch, and H. F. Schaefer, "Vibrational Frequencies and Infrared Intensities for Malonaldehyde: A Post-Hartree-Fock Theoretical Study", Chem. Phys. Lett. 126, 1 (1986).
344. G. E. Scuseria, M. Duran, R. G. A. R Maclagan, and H. F. Schaefer, "Halocarbenes CHF, CHCl, and CHBr: Geometries, Singlet-Triplet Separations, and Vibrational Frequencies", J. Am. Chem. Soc. 108, 3248 (1986).
345. G. E. Scuseria, T. J. Lee, R. J. Saykally, and H. F. Schaefer, "Nitrogen Quadrupole Coupling Constants for HCN and H2CN+: Explanation of the Absence of Fine Structure in the Microwave Spectrum of Interstellar H2CN+", J. Chem. Phys. 84, 5711 (1986).
346. J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee, and H. F. Schaefer, "The Analytic Configuration Interaction Gradient Method: Application to the Cyclic and Open Isomers of the S₃ Molecule", J. Chem. Phys. 85, 963 (1986).
347. D. A. Clabo and H. F. Schaefer, "Fluorine Peroxide (FOOF): A Continuing Problem for Normally Reliable Theoretical Methods", Int. J. Quant. Chem. 31, 429 (1987).
348. D. A. Clabo and H. F. Schaefer, "Tetrasilatetrahedrane", J. Am. Chem. Soc. 108, 4344 (1986).
349. G. E. Scuseria and H. F. Schaefer, "Vibrational Frequencies and Geometries for the Open HF Trimer", Chem. Phys. 107, 33 (1986).
350. W. D. Allen and H. F. Schaefer, "Geometrical Structures, Force Constants, and Vibrational Spectra of SiH, SiH2, SiH3, and SiH4", Chem. Phys. 108, 243 (1986).
351. R. S. Grev and H. F. Schaefer, "The Ultraviolet Spectrum of Dimethysilylene", J. Am. Chem. Soc. 108, 5804 (1986).
352. T. J. Lee and H. F. Schaefer, "The Classical and Nonclassical Forms of Protonated Acetylene, C2H3+. Structures, Vibrational Frequencies, and Infrared Intensities from Explicitly Correlated Wave Functions", J. Chem. Phys. 85, 3437 (1986).
353. T. J. Lee, N. C. Handy, J. E. Rice, A. C. Scheiner, and H. F. Schaefer, "The Efficient Evaluation of Configuration Interaction Analytic Energy Second Derivatives: Application to Hydrogen Thioperoxide, HSOH", J. Chem. Phys. 85, 3930 (1986).
354. M. E. Colvin, J. Kobayashi, J. Bicerano, and H. F. Schaefer, "The Infrared Spectrum of Silaethylene", J. Chem. Phys. 85, 4563 (1986).
355. G. E. Scuseria, T. J. Lee, and H. F. Schaefer, "Accelerating the Convergence of the Coupled-Cluster Approach. The Use of the DIIS Method", Chem. Phys. Lett. 130, 236 (1986).
356. J. F. Gaw, Y. Yamaguchi, H. F. Schaefer, and N. C. Handy, "Generalization of Analytic Energy Third Derivatives for the RHF Closed-Shell Wave Function: Derivative Energy and Integral Formalisms and the Prediction of Vibration-Rotation Interaction Constants", J. Chem. Phys. 85, 5132 (1986).
357. J. E. Rice, T. J. Lee, and H. F. Schaefer, "Molecular Structure and Infrared Spectrum of Protonated Nitrous Oxide", Chem. Phys. Lett. 130, 333 (1986).
358. J. F. Gaw, Y. Yamaguchi, R. B. Remington, Y. Osamura, and H. F. Schaefer, "Analytic Energy Third Derivatives for Open-Shell Self-Consistent Field Wavefunctions", Chem. Phys. 109, 237 (1986).
359. T. L. Allen, A. C. Scheiner, Y. Yamaguchi, and H. F. Schaefer, "Theoretical Studies of Diphospene and Diphosphinylidene in Their Closed Shell States, Low-Lying Open-Shell Singlet and Triplet States, and Transition States. Search for a Stable Bridged Structure", J. Am. Chem. Soc. 108, 7579 (1986).
360. C. L. Janssen, W. D. Allen, H. F. Schaefer, and J. M. Bowman, "The Infrared Spectrum of the Hydrogen Bifluoride Anion: Unprecedented Variation with Level of Theory", Chem. Phys. Lett. 131, 352 (1986).
361. A. C. Scheiner, G. E. Scuseria, and H. F. Schaefer, "Mechanism of the Photodissociation of s-Tetrazine: A Unimolecular Triple Dissociation", J. Am. Chem. Soc. 108, 8160 (1986).
362. T. J. Lee, J. E. Rice, and H. F. Schaefer, "The Infrared Spectrum of the Acetylene Radical Cation C2H2+. A Theoretical Study Using SCF, MCSCF, and CI Methods", J. Chem. Phys. 86, 3051 (1987).
363. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, "The Closed-Shell Coupled Cluster Single and Double Excitation (CCSD) Model for the Description of Electron Correlation. A Comparison with Configuration Interaction (CISD) Results", J. Chem. Phys. 86, 2881 (1987).
364. R. A. Whiteside, J. S. Binkley, M. E. Colvin, and H. F. Schaefer, "Parallel Algorithms for Quantum Chemistry. 1. Integral Transformations on a Hypercube Processor", J. Chem. Phys. 86, 2185 (1987).
365. M. Okamura, L. I. Yeh, D. Normand, J. J. H. van den Biesen, S. W. Bustamente, Y. T. Lee, T. J. Lee, N. C. Handy, and H. F. Schaefer, "Radiative Decay Lifetimes of CH₂⁺", J. Chem. Phys. 86, 3807 (1987).
366. J. E. Rice, T. J. Lee, R. B. Remington, W. D. Allen, D. A. Clabo, and H. F. Schaefer, "[5] Paracyclophane: An Important Example of Ring Strain and Aromaticity in Hydrocarbon Compounds", J. Am. Chem. Soc. 109, 2902 (1987).
367. Y. Yamaguchi, J. F. Gaw, R. B. Remington, and H. F. Schaefer, "The H5+ Potential Energy Hypersurface: Characterization of Ten Distinct Energetically Low-Lying Stationary Points", J. Chem. Phys. 86, 5072 (1987).
368. B. A. Hess, W. D. Allen, D. Michalska, L. J. Schaad, and H. F. Schaefer, "An Ab Initio Study of the Vibrational Spectrum of Bicyclo[1.1.0]but-1(3)-ene", J. Am. Chem. Soc. 109, 1615 (1987).
369. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Generalization of Analytic Energy Derivatives for Configuration Interaction Wave Functions", Theo. Chim. Acta 72, 71 (1987).
370. B. H. Lengsfield, S. Havriliak, M. E. Colvin, and H. F. Schaefer, "Analytic MCSCF Infrared Intensities: Application to Formaldehyde", Chem. Phys. Lett. 135, 340 (1987).
371. J. E. Rice and H. F. Schaefer, "A Multiconfiguration Self-Consistent-Field (MCSCF) Study of the Bent and Linear Conformations of HCCN", J. Chem. Phys. 86, 7051 (1987).
372. A. Rajca, J. E. Rice, A. Streitwieser, and H. F. Schaefer, "Metaphosphate and Trimethylenemetaphosphate (P(CH2)3-) Anions: Do They Have Three Double Bonds to Phosphorus?", J. Am. Chem. Soc. 109, 4189 (1987).
373. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Correspondence Between Higher Order Energy Derivative Formalisms for Restricted Hartree-Fock and Correlated Wavefunctions", Theo. Chim. Acta 72, 93 (1987).
374. A. C. Scheiner and H. F. Schaefer, "The Electronic Spectrum of s-Tetrazine: Structures and Vibrational Frequencies of the Ground and Excited Electronic States", J. Chem. Phys. 87, 3539 (1987).
376. C. L. Janssen and H. F. Schaefer, "Cycloheptatrienylidene Singlet-Triplet Energetics: Theory Responds", J. Am. Chem. Soc. 109, 5030 (1987).
377. R. S. Grev and H. F. Schaefer, "Cyclopolysilanes: Structure, Strain, and the Form of the SOMO in their Radical-Anions", J. Am. Chem. Soc. 109, 6569 (1987).
378. T. J. Lee, G. E. Scuseria, J. E. Rice, A. C. Scheiner, and H. F. Schaefer, "Comparison of Single and Double Excitation Coupled Cluster and Configuration Interaction Theories: Determination of Structure and Equilibrium Properties of Diatomic Molecules", Chem. Phys. Lett. 139, 134 (1987).
379. G. E. Scuseria, A. C. Scheiner, J. E. Rice, T. J. Lee, and H. F. Schaefer, "Analytic Evaluation of Energy Gradients for the Single and Double Excitation Coupled Cluster (CCSD) Wave Function: A Comparison with Configuration Interaction (CISD, CISDT, and CISDTQ) Results for the Harmonic Vibrational Frequencies, Infrared Intensities", Int. J. Quantum Chem. Symp. 21, 495 (1987).
380. R. S. Grev and H. F. Schaefer, "Hetero-Substituted Cyclopolysilanes: Unusual Structures and a New Model of Bonding in 1,3-Disubstituted Four-Membered Rings", J. Am. Chem. Soc. 109, 6577 (1987).
381. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, "Analytic Evaluation of Energy Gradients for the Single and Double Excitation Coupled Cluster (CCSD) Wave Function: Theory and Application", J. Chem. Phys. 87, 5361 (1987).
382. G. E. Scuseria and H. F. Schaefer, "The Nuclear Quadrupole Moment of 14N. A Theoretical Prediction from Full Valence Shell and Full Configuration Interaction Atomic Wavefuctions", J. Chem. Phys. 87, 4020 (1987).
383. M. Duran, Y. Yamaguchi, Y. Osamura, and H. F. Schaefer, "Analytical Energy Third Derivatives for Two-Configuration Self-Consistent-Field Wavefunctions", J. Mol. Struct. 163, 389 (1988).
384. W. D. Allen and H. F. Schaefer, "An Examination of the 2 1A1 States of Formaldehyde and Ketene Including Analytic Configuration Interaction Energy First Derivatives for Singlet Excited Electronic States of the Same Symmetry as the Ground State", J. Chem. Phys. 87, 7076 (1987).
385. Y. T. Chang, Y. Yamaguchi, W. H. Miller, and H. F. Schaefer, "An Analysis of the Infrared and Raman Spectra of the Formic Acid Dimer (HCOOH)2", J. Am. Chem. Soc. 109, 7245 (1987).
386. T. J. Lee, W. D. Allen, and H. F. Schaefer, "The Analytic Evaluation of Energy First Derivatives for Two-Configuration Self-Consistent-Field Configuration Interaction (TCSCF-CI) Wave Functions. Application to Ozone and Ethylene", J. Chem. Phys. 87, 7062 (1987).
387. B. S. Thies, R. S. Grev, and H. F. Schaefer, "Dimethyldisilyne: A Fleetingly Observed Species Incorporating a Triple Bond?", Chem. Phys. Lett. 140, 355 (1987).
388. C. P. Blahous and H. F. Schaefer, "Geometrical Structure and Vibrational Frequencies for the Oxygen Analogue of Hexasulfur", J. Phys. Chem. 92, 959 (1988).
389. D. A. Clabo, W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, "A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent-Field Higher-Derivative Methods. Asymmetric Top Molecules", Chem. Phys. 123, 187 (1988).
390. E. D. Simandiras, R. D. Amos, N. C. Handy, T. J. Lee, J. E. Rice, R. B. Remington, and H. F. Schaefer, "Second Order Perturbation Theory and Configuration Interaction Theory Applied to Medium-Sized Molecules: Cyclopropane, Ethylenimine, Ethylene Oxide, Fluoroethane, and Acetaldehyde", J. Am. Chem. Soc. 110, 1388 (1988).
391. G. E. Scuseria and H. F. Schaefer, "The Optimization of Molecular Orbitals for Coupled Cluster Wavefunctions", Chem. Phys. Lett. 142, 354 (1987).
392. B. Kim, H. S. Johnston, D. A. Clabo, and H. F. Schaefer, "Vertical Electronic Spectrum of NO3: 2A2, 2E, 2A2, 2B1, and 2E States", J. Chem. Phys. 88, 3204 (1988).
393. B. F. Yates, D. A. Clabo, and H. F. Schaefer, "Cyclic Isomers of Singlet Si4H4 Related to Tetrasilacyclobutadiene", Chem. Phys. Lett. 143, 421 (1988).
394. M. Duran, Y. Yamaguchi, R. B. Remington, and H. F. Schaefer, "Analytic Energy Second Derivatives for Paired-Excited Multi-Configuration Self-Consistent-Field Wavefunctions. Application of the PEMCSCF Model to H2O, CH2, HCN, HCCH, HCO, NH3, CH4 , and C2H4", Chem. Phys. 122, 201 (1988).
395. M. Duran, Y. Yamaguchi, and H. F. Schaefer, "Analytic Energy Second Derivatives for Open-Shell Two-Configuration Self-Consistent-Field Wave Functions: Application to Carbyne and Silyne Least-Motion Insertion Reactions", J. Phys. Chem. 92, 3070 (1988).
396. G. E. Scuseria and H. F. Schaefer, "Variational Studies of the Importance of Triple and Quadruple Excitations on the Barrier Height for F + H2 ? FH + H", J. Chem. Phys. 88, 7024 (1988).
397. T. J. Lee, J. E. Rice, W. D. Allen, R. B. Remington, and H. F. Schaefer, "How Bent can a Benzene Be? The Molecular Structure, Infrared Spectrum and Energetics of [6] Paracyclophane", Chem. Phys. 123, 1 (1988).
398. E. T. Seidl and H. F. Schaefer, "Theoretical Studies of Oxygen Rings: Cyclotetraoxygen, O4", J. Chem. Phys. 88, 7043 (1988).
399. W. D. Allen and H. F. Schaefer, "Reaction Paths for the Dissociation of a 3A CH2CO ? ~X 3B1 CH2 + ~X 1?+ CO", J. Chem. Phys. 89, 329 (1988).
400. G. E. Scuseria and H. F. Schaefer, "Analytic Evaluation of Energy Gradients for the Single, Double, and Linearized Triple Excitation Coupled Cluster CCSDT-1 Wavefunction: Theory and Applications", Chem. Phys. Lett. 146, 23 (1988).
401. T. J. Lee, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, "The Effects of Triple and Quadruple Excitations in Configuration Interaction Procedures for the Quantum Mechanical Prediction of Molecular Properties", J. Chem. Phys. 89, 408 (1988).
402. B. H. Besler, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, "A Systematic Theoretical Study of Harmonic Vibrational Frequencies: The Single and Double Excitation Coupled Cluster (CCSD) Method", J. Chem. Phys. 89, 360 (1988).
403. G. E. Scuseria and H. F. Schaefer, "Equilibrium Structures and Vibrational Frequencies for Diatomic Molecules. An Assessment of the CCSDT-1 Method, Incorporating Coupled Cluster Single, Double, and Linearized Triple Excitations", Chem. Phys. Lett. 148, 205 (1988).
404. H. Koch, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, "The Infrared Spectrum of Water. Basis Set Dependence at the Single and Double Excitation Coupled Cluster (CCSD) Level of Theory", Chem. Phys. Lett. 149, 118 (1988).
405. R. L. DeKock, R. S. Grev, and H. F. Schaefer, "The Valence Isoelectronic Molecules CCO, CNN, SiCO, SiNN in their Triplet Ground States: Theoretical Predictions of Structures and Infrared Spectra", J. Chem. Phys. 89, 3016 (1988).
406. B. F. Yates, H. F. Schaefer, T. J. Lee, and J. E. Rice, "The Infrared Spectrum of F- H2O", J. Am. Chem. Soc. 110, 6327 (1988).
407. W. Thiel, G. E. Scuseria, H. F. Schaefer, and W. D. Allen, "The Anharmonic Force Fields of HOF and F2O", J. Chem. Phys. 89, 4965 (1988).
408. T. J. Lee, J. E. Rice, R. B. Remington, and H. F. Schaefer, "The Molecular Structures and Energetics of [7]Paracyclophane and [8]Paracyclophane. An Investigation of the Boundaries of Aromaticity", Chem. Phys. Lett. 150, 63 (1988).
409. R. S. Grev, G. E. Scuseria, A. C. Scheiner, H. F. Schaefer, and M. S. Gordon, "Relative Energies of Silaethylene and Methylsilylene", J. Am. Chem. Soc. 110, 7337 (1988).
410. H. F. Schaefer, "A History of Ab Initio Computational Quantum Chemistry: 1950-1960", Tetrahedron Computer Methodology 1, 97 (1988).
411. W. Thiel, Y. Yamaguchi, and H. F. Schaefer, "The Anharmonic Force Fields of Silyl Fluoride and Silyl Chloride", J. Mol. Spec. 132, 193 (1988).
412. T. P. Hamilton and H. F. Schaefer, "Silaketene: A Product of the Reaction Between Silylene and Carbon Monoxide?", J. Chem. Phys. 90, 1031 (1989).
413. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, "An Efficient Reformulation of the Closed-Shell Coupled Cluster Single and Double Excitation (CCSD) Equations", J. Chem. Phys. 89, 7382 (1988).
414. M. Duran, Y. Yamaguchi, R. B. Remington, Y. Osamura, and H. F. Schaefer, "Analytic Energy Third Derivatives for Paired-Excited Multi-Configuration Self-Consistent-Field Wavefunctions", J. Chem. Phys. 90, 334 (1989).
415. T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer, "Theoretical Investigations of Molecules Composed Only of Fluorine, Oxygen, and Nitrogen: Determination of the Equilibrium Structures of FOOF, (NO)2, and FNNF and the Transition State Structure for FNNF Cis-Trans Isomerization", Theo. Chim. Acta 75, 81 (1989).
416. G. E. Scuseria and H. F. Schaefer, "A New Implementation of the Full CCSDT Model for Molecular Electronic Structure", Chem. Phys. Lett. 152, 382 (1988).
418. E. T. Seidl and H. F. Schaefer, "The Silanoic Acid Dimer (HSiOOH)2 : A Simple Molecular System Incorporating Two Very Strong Hydrogen Bonds", J. Am. Chem. Soc. 111, 1569 (1989).
419. A. C. Scheiner, H. F. Schaefer, and B. Liu, "The ~X 1A1 and a 3B2 States of o-Benzyne: A Theoretical Characterization of Equilibrium Geometries, Harmonic Vibrational Frequencies, and the Singlet-Triplet Energy Gap", J. Am. Chem. Soc. 111, 3118 (1989).
420. G. E. Scuseria and H. F. Schaefer, "The Photodissociation of Formaldehyde: A Coupled Cluster Study Including Connected Triple Excitations of the Transition State Barrier Height for H2CO ? H2 + CO", J. Chem. Phys. 90, 3629 (1989).
421. G. E. Scuseria and H. F. Schaefer, "Is Coupled Cluster Singles and Doubles (CCSD) More Computationally Intensive Than Quadratic Configuration Interaction (QCISD)?", J. Chem. Phys. 90, 3700 (1989).
422. W. D. Allen, D. A. Horner, R. L. DeKock, R. B. Remington, and H. F. Schaefer, "The Lithium Superoxide Radical: Symmetry Breaking Phenomena and Potential Energy Surfaces", Chem. Phys. 133, 11 (1989).
423. P. W. Harland, R. G. A. R Maclagan, and H. F. Schaefer, "Structure and Energies of C2NH2+ Isomers", Faraday Transactions II 85, 187 (1989).
424. B. F. Yates and H. F. Schaefer, "Tetrasilacyclobutadiylidene: The Lowest Energy Cyclic Isomer of Singlet Si4H4?", Chem. Phys. Lett. 155, 563 (1989).
425. T. P. Hamilton and H. F. Schaefer, "Sodium Pentaphosphacyclopentadienide (NaP5) and the Pentaphosphacyclopentadienide Ion (P5-): Theoretical Predictions of Molecular Structures, Infrared and Raman Spectra", Angew Chem. Int. Ed. Engl. 28, 485 (1989).
426. T. P. Hamilton and H. F. Schaefer, "The Reaction of Methane with Molecular Oxygen: A Semi-Quantitative Estimate of The Activation Energy", J. Chem. Phys. 90, 6391 (1989).
427. H. F. Schaefer, "The Third Age of Quantum Chemistry", Chimia 43, 1 (1989).
428. G. E. Scuseria, T. J. Lee, A. C. Scheiner, and H. F. Schaefer, "Ordering of the O-O Stretching Vibrational Frequencies in Ozone", J. Chem. Phys. 90, 5635 (1989).
430. R. L. DeKock, B. F. Yates, and H. F. Schaefer, "Electronic Structure of the 3?- States of SiOSi and SiSiO,", Inorg. Chem. 28, 1680 (1989).
431. Y. Xie, G. E. Scuseria, B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, "Methylnitrene (CH3-N): Theoretical Predictions of its Molecular Structure and Comparison with the Conventional C-N Single Bond in Methylamine (CH3-NH2)", J. Am. Chem. Soc. 111, 5181 (1989).
432. Y. Xie, B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, "The ?-Bonded Complex Between Aluminum and Ethylene", J. Am. Chem. Soc. 111, 6163 (1989).
433. Y. Xie, R. D. Davy, B. F. Yates, C. P. Blahous, Y. Yamaguchi, and H. F. Schaefer, "NO2 Radical Spectroscopy: Vibrational Frequencies, Dipole Moment, and the Energy Difference Between the Bent and Linear Stationary Points on the Ground State Potential Surface", Chem. Phys. 135, 179 (1989).
434. R. S. Grev and H. F. Schaefer, "Reassignment of the Structure of Si(CO)2 Based on Theoretically Predicted IR Spectra", J. Am. Chem. Soc. 111, 5687 (1989).
435. R. S. Grev and H. F. Schaefer, "Why Metalloid-Substituted Unsaturated Compounds are Colored", J. Am. Chem. Soc. 111, 6137 (1989).
437. C. Liang, R. D. Davy, and H. F. Schaefer, "Infrared Spectra of the Unknown Dialane (Al2H6) and Recently Observed Digallane (Ga2H6) Molecules", Chem. Phys. Lett. 159, 393 (1989).
438. C. P. Blahous and H. F. Schaefer, "(NH)6: The Amino-Analog of Cyclohexane. A Laboratory for the Understanding of Lone-Pair Effects on Molecular Geometry", J. Mol. Structure Golden Volume 200, 591 (1989).
439. G. E. Scuseria and H. F. Schaefer, "The Unimolecular Triple Dissociation of Glyoxal: Transition State Structures Optimized by Configuration Interaction and Coupled Cluster Methods", J. Am. Chem. Soc. 111, 7761 (1989).
440. K. S. Kim, H. S. Kim, S. Kim, J. H. Jang, and H. F. Schaefer, "Cyclododecaoxygen, O12: Comparison with the Experimentally Characterized S12 Molecule", J. Am. Chem. Soc. 111, 7746 (1989).
441. Y. Xie, B. F. Yates, and H. F. Schaefer, "The Wealth of Energetically Low-Lying Isomers for Very Simple Organometallic Systems. The Aluminum-Acetylene (Al-C2H2) System", J. Am. Chem. Soc. 112, 517 (1990).
442. R. D. Davy and H. F. Schaefer, "Is There an Absence of Threefold Symmetry at the Equilibrium Geometry of the Ground Electronic State for NO3?", J. Chem. Phys. 91, 4410 (1989).
443. G. E. Quelch, R. S. Grev, and H. F. Schaefer, "Concerning the Interaction of Atomic Silver with a Silicon Monoxide Ligand", Chem. Comm. , 1498 (1989).
444. I. L. Alberts and H. F. Schaefer, "The Second Stable Conformer of 1,3-Butadiene. Geometry Optimizations with Configuration Interaction and Coupled Cluster Methods", Chem. Phys. Lett. 161, 375 (1989).
445. Y. Xie and H. F. Schaefer, "The Bitetrahedryl Molecule C8H6: The Shortest Possible C-C Bond Distance for a Saturated Hydrocarbon?", Chem. Phys. Lett. 161, 516 (1989).
446. N. L. Allinger, R. S. Grev, B. F. Yates, and H. F. Schaefer, "The Syn Rotational Barrier in Butane", J. Am. Chem. Soc. 112, 114 (1990).
447. R. S. Grev and H. F. Schaefer, "6-311G Is Not of Valence Triple-Zeta Quality", J. Chem. Phys. 91, 7305 (1989).
448. G. E. Quelch, Y. Xie, B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, "The HO2+ Molecular Ion. A Comparison of Theoretical Methods for the Prediction of Anharmonic Vibrational Frequencies", Mol. Phys. 68, 1095 (1989).
449. T. P. Hamilton and H. F. Schaefer, "Vinylidene Radical Cation (H2CC+): A Sizeable Barrier to Unimolecular Rearrangement to the Acetylene Radical Cation", J. Phys. Chem. 93, 7560 (1989).
450. B. J. Smith, D. J. Swanton, J. A. Pople, H. F. Schaefer, and L. Radom, "Transition Structures for the Interchange of Hydrogen Atoms Within the Water Dimer", J. Chem. Phys. 92, 1240 (1990).
451. E. T. Seidl and H. F. Schaefer, "Diketene and its Cyclic C4H4O2 Isomers 1,3-Cyclobutanedione and 2,4-Dimethylene-1,3-Dioxetane", J. Am. Chem. Soc. 112, 1493 (1990).
452. G. E. Scuseria, T. P. Hamilton, and H. F. Schaefer, "An Assessment of the Full Coupled Cluster Method Including All Single, Double, and Triple Excitations (CCSDT): The Diatomic Molecules LiH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2", J. Chem. Phys. 92, 568 (1990).
453. C. P. Blahous, Y. Xie, and H. F. Schaefer, "The Infrared Spectrum of Trimethylenemethane. Predictions of In-Plane Vibrational Frequencies from Correlated Wave Functions", J. Chem. Phys. 92, 1174 (1990).
454. K. S. Kim, J. H. Jang, S. Kim, B.-J. Mhin, and H. F. Schaefer, "Potential New High Energy Density Materials: Cyclooctaoxygen O8, Including Comparisons with the Well-Known Cyclo-S8 Molecule", J. Chem. Phys. 92, 1887 (1990).
455. I. L. Alberts and H. F. Schaefer, "The Boron-Carbon Triple Bond (-?B?C-): Some Theoretical Predictions", Chem. Phys. Lett. 165, 250 (1990).
456. R. S. Grev, B. J. DeLeeuw, and H. F. Schaefer, "Germanium-Germanium Multiple Bonds: The Singlet Electronic Ground State of Ge2H2", Chem. Phys. Lett. 165, 257 (1990).
457. H. Koch, H. J. Aa. Jensen, P. Jorgensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer, "Coupled Cluster Energy Derivatives. Analytic Hessian for the Closed-Shell Coupled Cluster Singles and Doubles Wave Function: Theory and Applications", J. Chem. Phys. 92, 4924 (1990).
458. C. Liang, T. P. Hamilton, and H. F. Schaefer, "Classical and non-Classical Forms of the Vinyl Cation: A Coupled Cluster Study", J. Chem. Phys. 92, 3653 (1990).
459. Y. Yamaguchi, Y. Xie, R. S. Grev, and H. F. Schaefer, "What is the Lowest Energy Structure of the NS2 Molecule?", J. Chem. Phys. 92, 3683 (1990).
460. T. P. Hamilton and H. F. Schaefer, "The Triphosphorus Anion (P3-): A Near Degeneracy Between Equilateral Triplet and Linear Singlet Electronic States", Chem. Phys. Lett. 166, 303 (1990).
461. T. L. Allen, A. C. Scheiner, and H. F. Schaefer, "Theoretical Studies of Borylphosphine, Its Conjugate Base, and the Lithium Salt of its Conjugate Base. The Use of Orbital Kinetic Energies to Determine the Origin of the Driving Force for Changes in Molecular Geometry", Inorg. Chem. 29, 1930 (1990).
462. J. Breidung, W. Schneider, W. Thiel, and H. F. Schaefer, "The Anharmonic Force Fields of PH3, PHF2, PF3, PH5, and H3PO", J. Mol. Spec. 140, 226 (1990).
463. B. T. Colegrove and H. F. Schaefer, "Disilyne (Si2H2) Revisited", J. Phys. Chem. 94, 5593 (1990).
464. G. E. Scuseria and H. F. Schaefer, "The Concerted Unimolecular Triple Dissociation of s-Tetrazine: Transition State Structural Optimizations Using Configuration Interaction and Coupled Cluster Methods", J. Phys. Chem. 94, 5552 (1990).
465. R. D. Davy and H. F. Schaefer, "The Structures and Vibrational Frequencies of the NNO Analogs NPO and PNO and their Protonated Forms", J. Chem. Phys. 92, 5417 (1990).
466. K. M. Dunn, G. E. Scuseria, and H. F. Schaefer, "The Infrared Spectrum of Cyclotetraoxygen, O4: A Theoretical Investigation Employing the Single and Double Excitation Coupled Cluster (CCSD) Method", J. Chem. Phys. 92, 6077 (1990).
467. Y. Xie and H. F. Schaefer, "Bond Distance Inversion in the Equilibrium Geometry of the Coupled Tricyclo [3.1.0.02,6] Hexyl Molecule C12H14. A Puzzling Problem in Molecular Structure", Chem. Phys. Lett. 168, 249 (1990).
468. W. D. Allen, Y. Yamaguchi, A. G. Csaszar, D. A. Clabo, R. B. Remington, and H. F. Schaefer, "A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent Field Higher Derivative Methods. Linear Polyatomic Molecules", Chem. Phys. 145, 427 (1990).
469. Y. Xie and H. F. Schaefer, "Aluminirene (HAlC2H2) and Aluminirane (HAlC2H4): The Aluminum Substituted Counterparts of Cyclopropene and Cyclopropane", J. Am. Chem. Soc. 112, 5393 (1990).
470. C. Liang and H. F. Schaefer, "Electronic Structures of Linear C4, C6, C8, and C10 Carbon Clusters and a Symmetry Breaking Phenomenon", Chem. Phys. Lett. 169, 150 (1990).
471. T. L. Allen, A. C. Scheiner, and H. F. Schaefer, "Theoretical Studies of Diphosphene and Diphosphinylidene. 2. Some Unusual Features of the Radical Cations and Anions", J. Phys. Chem. 94, 7780 (1990).
472. M. M. Gallo and H. F. Schaefer, "The Infrared Spectrum of Difluorovinylidene, F2C=C:", J. Chem. Phys. 93, 865 (1990).
473. R. S. Grev, I. L. Alberts, and H. F. Schaefer, "C3+ Is Bent", J. Phys. Chem. 94, 3379 (1990).
474. N. C. Handy and H. F. Schaefer, "Forty Years of Quantum Chemistry", J. Phys. Chem. 94, 5417 (1990).
475. C. Meredith, R. D. Davy, and H. F. Schaefer, "Seven Isomers of Protonated Nitrosyl Fluoride", J. Chem. Phys. 93, 1215 (1990).
476. Y. Xie and H. F. Schaefer, "The Silaformyl Radical HSiO and its SiOH Isomer", J. Chem. Phys. 93, 1196 (1990).
477. S. Jin and H. F. Schaefer, "The NaSO ? NaOS Potential Energy Hypersurface", J. Chem. Phys. 93, 1799 (1990).
478. S. Jin, Y. Xie, and H. F. Schaefer, "The Characterization of Simple Organoaluminum Fragments: AlCH, AlCH2, and AlCH3", Chem. Phys. Lett. 170, 301 (1990).
479. M. Shen, Y. Xie, H. F. Schaefer, and C. Deakyne, "Hydrogen Bonding Between the Nitrate Anion (Conventional and Peroxy Forms) and the Water Molecule", J. Chem. Phys. 93, 3379 (1990).
480. T. P. Hamilton and H. F. Schaefer, "The Structure and Energetics of C2H4Br+: Ethylenebromonium Ion vs. Bromoethyl Cations", J. Am. Chem. Soc. 112, 8260 (1990).
481. I. L. Alberts, R. S. Grev, and H. F. Schaefer, "Geometrical Structures and Vibrational Frequencies of the Energetically Low-lying Isomers of SiC3", J. Chem. Phys. 93, 5046 (1990).
482. J. D. Goddard and H. F. Schaefer, "Formyl Fluoride Photodissociation: Potential Energy Surface Features of Singlet HFCO", J. Chem. Phys. 93, 4907 (1990).
483. C. L. Collins, R. D. Davy, and H. F. Schaefer, "Cyclopentadienylidene in Interstellar Space?", Chem. Phys. Lett. 171, 259 (1990).
484. Y. Yamaguchi, Y. Xie, I. L. Alberts, R. S. Grev, and H. F. Schaefer, "The Electronic Spectra of SNS. Low-Lying Doublet States", J. Chem. Phys. 93, 5053 (1990).
485. Y. Yamaguchi, I. L. Alberts, J. D. Goddard, and H. F. Schaefer, "Use of the Molecular Orbital Hessian for Self-Consistent-Field (SCF) Wavefunctions", Chem. Phys. 147, 309 (1990).
486. G. E. Quelch, C. J. Marsden, and H. F. Schaefer, "Resolution of a Long-Standing Problem in Elemental Sulfur Chemistry: A Theoretical Study of Tetra-Sulfur", J. Am. Chem. Soc. 112, 8719 (1990).
487. B. T. Colegrove and H. F. Schaefer, "Protonated Disilyne, Si2H3+: Molecular Structures, Vibrational Frequencies and Infrared Intensities", J. Chem. Phys. 93, 7230 (1990).
488. M. M. Gallo, T. P. Hamilton, and H. F. Schaefer, "Vinylidene ? The Final Chapter?", J. Am. Chem. Soc. 112, 8714 (1990).
489. J. R. Thomas, G. E. Quelch, and H. F. Schaefer, "The Unknown Unsubstituted Tetrazines: 1,2,3,4-Tetrazine and 1,2,3,5-Tetrazine", J. Org. Chem. 56, 539 (1991).
490. R. S. Grev, H. F. Schaefer, and K. M. Baines, "Germasilene, H2Ge = SiH2, and its Isomers Silylgermylene and Germylsilylene: Bond Dissociation Energies, ? Bond Energies, and Predictions of Isomeric Stability,", J. Am. Chem. Soc. 112, 9458 (1990).
491. C. P. Blahous, B. F. Yates, and H. F. Schaefer, "Symmetry-Breaking in the NO2 ?-Radical: Construction of the 2A1 and 2B2 States with Cs Symmetry CASSCF Wavefunctions", J. Chem. Phys. 93, 8105 (1990).
492. M. Shen, Y. Xie, and H. F. Schaefer, "The Silyl Anion (SiH3-): Harmonic Vibrational Frequencies and Infrared Intensities Predicted at the SCF, CISD, and CCSD Levels of Theory with Substantial Basis Sets", J. Chem. Phys. 93, 8098 (1990).
493. C. Liang and H. F. Schaefer, "Carbon Clusters: The Structure of C10 Studied with Configuration Interaction Methods", J. Chem. Phys. 93, 8844 (1990).
494. B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, "The Dissociation Mechanism of Triplet Formaldehyde", J. Chem. Phys. 93, 8798 (1990).
495. C. Meredith, R. D. Davy, G. E. Quelch, and H. F. Schaefer, "Peroxy and Cyclic Isomers of NO2 and NO2-", J. Chem. Phys. 94, 1317 (1991).
496. G. E. Scuseria and H. F. Schaefer, "Diatomic Chromium (Cr2): Application of the Coupled Cluster Method Including All Single and Double Excitations (CCSD)", Chem. Phys. Lett. 174, 501 (1990).
497. T. P. Hamilton and H. F. Schaefer, "New Variations in Two-Electron Integral Evaluation in the Context of Direct SCF Procedures", Chem. Phys. 150, 163 (1991).
498. N. A. Burton, G. E. Quelch, M. M. Gallo, and H. F. Schaefer, "Cyclopentadienylidenecarbene - A Stable Isomer of o-Benzyne?", J. Am. Chem. Soc. 113, 764 (1991).
499. Y. Yamaguchi, I. L. Alberts, Y. Xie, and H. F. Schaefer, "The Electronic Spectrum of NS2: Low-Lying Quartet States", J. Chem. Phys. 94, 1277 (1991).
500. K. S. Kim, H. S. Kim, J. H. Jang, H. S. Kim, B.-J. Mhin, Y. Xie, and H. F. Schaefer, "Hydrogen Bonding Between the Water Molecule and the Hydroxyl Radical (H2 OOH): The 2A 2A Minima", J. Chem. Phys. 94, 2057 (1991).
501. S.-J. Kim, T. P. Hamilton, and H. F. Schaefer, "Structure and Energetics of the Lowest 1A1 and 1B1 States of Dichlorocarbene", J. Chem. Phys. 94, 2063 (1991).
502. C. Meredith, G. E. Quelch, and H. F. Schaefer, "Open-Chain and Cyclic Protonated Ozone: The Ground State Potential Energy Hypersurface", J. Am. Chem. Soc. 113, 1186 (1991).
503. C. L. Janssen and H. F. Schaefer, "The Automated Solution of Second Quantization Equations with Applications to the Coupled Cluster Approach", Theo. Chim. Acta 79, 1 (1991).
504. B. J. Duke, C. Liang, and H. F. Schaefer, "Properties of Small Group IIIA Hydrides Including the Cyclic and Pentacoordinate Structures of Trialane (Al3H9) and Trigallane (Ga3H9): Can Dialane Be Isolated?", J. Am. Chem. Soc. 113, 2884 (1991).
505. B. T. Colegrove and H. F. Schaefer, "Trans -Dimethyldisilyne (Si2(CH3)2): An Achievable Synthetic Target", J. Am. Chem. Soc. 113, 1557 (1991).
506. E. T. Seidl and H. F. Schaefer, "A New Configuration of 12-Crown-4", J. Phys. Chem 95, 3589 (1991).
507. E. T. Seidl and H. F. Schaefer, "Faced Fused Dicubane (C12H8) and its Dicubene Isomer: Achievable Synthetic Targets?", J. Am. Chem. Soc. 113, 1915 (1991).
508. R. D. Davy and H. F. Schaefer, "Dinitrogen Sulfide (N2S) and Its Protonated Isomers", J. Am. Chem. Soc. 113, 1917 (1991).
509. B. J. Duke and H. F. Schaefer, "Arachno-2-Gallatetraborane(10), H2GaB3H8: An Ab Initio Molecular Quantum Mechanical Study", Chem. Comm. , 123 (1991).
510. M. Shen, Y. Xie, H. F. Schaefer, and C. A. Deakyne, "The H2O2-NO2- and H2NO4- Isomers of the Nitrate Anion-Water Complex", Chem. Phys. 151, 187 (1991).
511. C. Liang, Y. Xie, H. F. Schaefer, K. S. Kim, and H. S. Kim, "The Vibrational Spectra of Butatriene (C4H4) and Pentatetraene (C5H4): Is Pentatetraene Bent?", J. Am. Chem. Soc. 113, 2452 (1991).
512. Y. Xie, H. F. Schaefer, and J. S. Thrasher, "The Conjunction of Aromaticity and Hypervalency: The C5H5SF3 Molecule 1,1,1-Trifluorothiabenzene", J. Mol. Struct. 234, 247 (1991).
513. G. Vacek, B. T. Colegrove, and H. F. Schaefer, "Does Oxirene Exist? A Theoretical Inquiry Involving the Coupled-Cluster Method", Chem. Phys. Lett. 177, 468 (1991).
514. A. C. Scheiner and H. F. Schaefer, "Benzyne: Higher Level Theoretical Evidence for the Weak Triple Bond", Chem. Phys. Lett. 177, 471 (1991).
515. R. D. Davy, Y. Xie, and H. F. Schaefer, "Phosphoryl Nitride Isomeric Dimers, Trimers, and Tetramers: (NPO)x (x= 2 - 4)", J. Am. Chem. Soc. 113, 4136 (1991).
516. R. D. Davy, Y. Xie, and H. F. Schaefer, "Stabilization of Three-Membered Rings by Protonation. The Cyclic Global Minimum of HP2O+, the Protonated Phosphorus Analogue of Nitrous Oxide", J. Am. Chem. Soc. 113, 3697 (1991).
517. G. Vacek, B. T. Colegrove, and H. F. Schaefer, "The Infrared Spectrum of Silacyclopropenylidene", J. Am. Chem. Soc. 113, 3192 (1991).
518. J. E. Fowler, I. L. Alberts, and H. F. Schaefer, "Mechanistic Study of the Electrocyclic Ring-Opening Reaction of Thiirane", J. Am. Chem. Soc. 113, 4768 (1991).
519. Y. Xie and H. F. Schaefer, "Hexalithiobenzene: A D6h Equilibrium Geometry with Six Lithium Atoms in Bridging Positions", Chem. Phys. Lett. 179, 563 (1991).
520. M. Shen, Y. Xie, Y. Yamaguchi, and H. F. Schaefer, "The Silyl Anion (SiH3-): Cubic/Quartic Force Field and Anharmonic Contributions to the Fundamental Vibrational Frequencies", J. Chem. Phys. 94, 8112 (1991).
521. T. P. Hamilton and H. F. Schaefer, "The Prototypical Zinc Carbene and Zinc Carbyne Molecules ZnCH2 and HZnCH: Triplet Electronic Ground States", Chem. Comm. , 621 (1991).
522. T. P. Hamilton and H. F. Schaefer, "Do the Vinyl Isomers of C2H2Cl+ and C2H2Br+ Exist?", J. Am. Chem. Soc. 113, 7147 (1991).
523. E. T. Seidl and H. F. Schaefer, "Theoretical Investigation of the Dimerization of Ketene: Does the 2S + 2A Cycloaddition Reaction Exist?", J. Am. Chem. Soc. 113, 5195 (1991).
524. S. Jin, B. T. Colegrove, and H. F. Schaefer, "Multiple Bonding in Perfluorodiphosphene (FPPF) and Perfluorodiphosphinylidene (PPF2)", Inorg. Chem. 30, 2969 (1991).
525. R. S. Grev, H. F. Schaefer, and P. P. Gaspar, "In Search of Triplet Silylenes", J. Am. Chem. Soc. 113, 5638 (1991).
526. M. J. van der Woerd, K. Lammertsma, B. J. Duke, and H. F. Schaefer, "Simple Mixed Hydrides of Boron, Aluminum, and Gallium: AlBH6, AlGaH6, and BGaH6", J. Chem. Phys. 95, 1160 (1991).
527. S. Q. Jin, Y. Xie, and H. F. Schaefer, "The Description of Elementary Organoaluminum Fragments: AlCHx (x= 1,2,3)", J. Chem. Phys. 95, 1834 (1991).
528. C. J. Marsden, B. J. Smith, J. A. Pople, H. F. Schaefer, and L. Radom, "Characterization of the Bifurcated Structure of the Water Dimer", J. Chem. Phys. 95, 1825 (1991).
529. Y. Xie, H. F. Schaefer, P. Aped, K. Chen, and N. L. Allinger, "The Structure of the Bitetrahedryl Molecule - A Major Shift Due to Electron Correlation. Effects of Carbonyl Substituents, Implications for the Structure of Coupled Tricyclo [3.1.0.02,6] Hexyl, and Extension to Cubylcubane", Int. J. Quant. Chem. 42, 953 (1992).
530. R. S. Grev, C. L. Janssen, and H. F. Schaefer, "Concerning Zero-Point Vibrational Energy Corrections to Electronic Energies", J. Chem. Phys. 95, 5128 (1991).
531. B. J. Duke, T. P. Hamilton, and H. F. Schaefer, "Chlorogallanes (GaClH2, GaCl2H, and GaCl3) and their Dimer Isomers", Inorg. Chem. 30, 4225 (1991).
532. N. A. Burton, Y. Yamaguchi, I. L. Alberts, and H. F. Schaefer, "Interpretation of Excited State Hartree-Fock Analytic Derivative Anomalies for NO2 and HCO2 Using the Molecular Orbital Hessian", J. Chem. Phys. 95, 7466 (1991).
533. Y. Yamaguchi, H. F. Schaefer, and J. E. Baldwin, "Reappraisal of the Disrotatory Transition State for the Ring Opening of Cyclopropane", Chem. Phys. Lett. 185, 143 (1991).
534. D. A. Horner, W. D. Allen, A. G. Csaszar, and H. F. Schaefer, "Sodium Superoxide Radical: X ~ 2A2 and Ã 2B2 Potential Energy Surfaces", Chem. Phys. Lett. 186, 346 (1991).
535. E. T. Seidl and H. F. Schaefer, "Molecular Structure of Diketene: A Discrepancy Between Theory and Experiments?", J. Phys. Chem. 96, 657 (1992).
536. M. Shen, H. F. Schaefer, C. Liang, J.-H. Lii, N. L. Allinger, and P. R. Schleyer, "Finite Td Symmetry Models for Diamond: From Adamantane to Superadamantane (C35H36)", J. Am. Chem. Soc. 114, 497 (1992).
537. H. A. Carlson, G. E. Quelch, and H. F. Schaefer, "How 'Stable' is Cyclobutyne? The Activation Energy for the Unimolecular Rearrangement to Butatriene", J. Am. Chem. Soc. 114, 5344 (1992).
538. J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, "The Decarboxylation and Dehydration Reactions of Monomeric Formic Acid", J. Chem. Phys. 96, 1158 (1992).
539. B. J. DeLeeuw, R. S. Grev, and H. F. Schaefer, "A Comparison and Contrast of Selected Saturated and Unsaturated Hydrides of Group 14 Elements: C2H6, Si2H6, Ge2H6, and C2H2, Si2H2, Ge2H2", J. Chem. Ed. 69, 441 (1992).
540. C. Meredith, G. E. Quelch, and H. F. Schaefer, "Investigation of XNO and XON (where X=Cl or Br) and Their Protonated Isomers", J. Chem. Phys. 96, 480 (1992).
541. E. T. Seidl and H. F. Schaefer, "Is There a Transition State for the Unimolecular Dissociation of Cyclotetraoxygen(O4)?", J. Chem. Phys. 96, 1176 (1992).
542. T. P. Hamilton and H. F. Schaefer, "The Use of Special Coordinate Axes in Direct and Semi-Direct Implementations of Second Order Perturbation Theory, Including the Derivation of a Horizontal Recurrence Relation", Can. J. Chem. 70, 416 (1992).
543. T. D. Crawford, N. A. Burton, and H. F. Schaefer, "Monofluorinated Hydrogen Sulfide (HFS): A Definitive Theoretical Prediction of the Infrared Spectrum", J. Chem. Phys. 96, 2044 (1992).
544. D. A. Horner, R. S. Grev, and H. F. Schaefer, "Three-Membered Rings of Carbon, Silicon, and Germanium: An Analysis of Thermodynamic Stability to Fragmentation", J. Am. Chem. Soc. 114, 2093 (1992).
545. M. Shen and H. F. Schaefer, "The Known and Unknown Group 13 Hydride Molecules M2H6: Diborane (6), Dialane (6), and Digallane (6)", J. Chem. Phys. 96, 2868 (1992).
546. Y. Xie and H. F. Schaefer, "Naked Organosulfur Clusters: The Infrared Spectrum of the C2S Molecule", J. Chem. Phys. 96, 3714 (1992).
547. I. M. B. Nielsen, C. L. Janssen, N. A. Burton, and H. F. Schaefer, "(1,2)-Hydrogen Shift in Monovalent Carbon Compounds: The Methylcarbyne-Vinyl Radical Isomerization", J. Phys. Chem. 96, 2490 (1992).
548. Y. Xie, H. F. Schaefer, J. H. Jang, B. J. Mhin, H. S. Kim, C. W. Yoon, and K. S. Kim, "Sulfur Clusters: Structure, Infrared, and Raman Spectra of Cyclo-S6 and Comparison with the Hypothetical Cyclo-O6 Molecule", Mol. Phys. 76, 537 (1992).
549. S.-J. Kim, T. P. Hamilton, and H. F. Schaefer, "Phenylnitrene: Energetics, Vibrational Frequencies, and Molecular Structures", J. Am. Chem. Soc. 114, 5349 (1992).
550. M. Shen and H. F. Schaefer, "The Fundamental Vibrational Frequencies of the Silyl Anion (SiH-3 )", Mol. Phys. 76, 467 (1992).
551. E. T. Seidl and H. F. Schaefer, "Equilibrium Geometry of the HCCN Triplet Ground State: Carbene or Allene? An Open-Shell Coupled Cluster Study Including Connected Triple Excitations", J. Chem. Phys. 96, 4449 (1992).
552. M. M. Gallo and H. F. Schaefer, "Methylcarbene: The Singlet-Triplet Energy Separation", J. Phys. Chem. 96, 1515 (1992).
553. C.-H. Hu, M. Shen, and H. F. Schaefer, "Toward the Infrared Spectroscopic Observation of SiH+5 : The Silanium Ion", Chem. Phys. Lett. 190, 543 (1992).
554. C. M. B. Marsh, T. P. Hamilton, Y. Xie, and H. F. Schaefer, "Ammonia Alane", J. Chem. Phys. 96, 5310 (1992).
555. E. T. Seidl, R. S. Grev, and H. F. Schaefer, "Mechanistic, Structural, and Vibrational Aspects of the Dimerization of Silaethylene", J. Am. Chem. Soc. 114, 3643 (1992).
556. C. D. Sherrill, E. T. Seidl, and H. F. Schaefer, "Closs's Diradical: Some Surprises on the Potential Energy Hypersurface", J. Phys. Chem. 96, 3712 (1992).
557. J. R. Thomas, G. E. Quelch, E. T. Seidl, and H. F. Schaefer, "The Titane Molecule (TiH4): Equilibrium Geometry, Infrared and Raman Spectra of the First Spectrosopically Characterized Transition Metal Tetrahydride", J. Chem. Phys. 96, 6857 (1992).
558. R. S. Grev and H. F. Schaefer, "Natural Orbitals From Single and Double Excitation Configuration Interaction Wave Functions: Their Use in Second-Order Configuration Interaction and Wave Functions Incorporating Limited Triple and Quadruple Excitations", J. Chem. Phys. 96, 6850 (1992).
559. A. C. Scheiner and H. F. Schaefer, "Cyclopentadienylideneketene: Theoretical Consideration of An Infrared Spectrum Frequently Mistaken for Benzyne", J. Am. Chem. Soc. 114, 4758 (1992).
560. B. Ma, Y. Xie, and H. F. Schaefer, "Tetraethynylethylene, A Molecule with Four Very Short C-C Single Bonds. Interpretation of the Infrared Spectrum", Chem. Phys. Lett. 191, 521 (1992).
561. M. Shen, H. F. Schaefer, and H. Partridge, "The Remarkable Enneahydridorhenate Dianion: ReH2-9", Mol. Phys. 76, 995 (1992).
563. I. S. Ignatyev and H. F. Schaefer, "Difluorosulfurane (SF2H2): A Molecule Identified in the Laboratory?", J. Phys. Chem. 96, 6247 (1992).
564. C. J. Marsden, G. E. Quelch, and H. F. Schaefer, "The S2+3 Dication: The First 16-Valence-Electron Triatomic with an Equilateral Triangle Triplet Ground State?", J. Am. Chem. Soc. 114, 6802 (1992).
565. I. S. Ignatyev and H. F. Schaefer, "Diazasilene (SiNN). A Comparison of Coupled Cluster Methods With Experiment and Local Density Functional Methods", J. Phys. Chem. 96, 7632 (1992).
566. M. P. McGrath, L. Radom, and H. F. Schaefer, "Bowlane: Towards Planar Tetracoordinate Carbon", J. Org. Chem. 57, 4847 (1992).
567. G. E. Quelch, M. M. Gallo, and H. F. Schaefer, "Aspects of the Reaction Mechanism of Ethane Combustion. Conformations of the Ethylperoxy Radical", J. Am. Chem. Soc. 114, 8239 (1992).
568. E. E. Bolton, B. J. DeLeeuw, J. E. Fowler, R. S. Grev, and H. F. Schaefer, "The Silcon-Carbon Symmetric Stretching Fundamental ???of Si2C: Nonintuitive Theoretical Behavior", J. Chem. Phys. 97, 5586 (1992).
569. C. L. Collins, C. Meredith, Y. Yamaguchi, and H. F. Schaefer, "Advancing the Search for Cyclopropenylidene Carbene, The Exocyclic Ring Isomer of Diacetylene", J. Am. Chem. Soc. 114, 8694 (1992).
570. R. S. Grev and H. F. Schaefer, "The Remarkable Monobridged Structure of Si2H2", J. Chem. Phys. 97, 7990 (1992).
571. O. G. Parchment, I. H. Hillier, D. V. S. Green, N. A. Burton, J. Morley, and H. F. Schaefer, "A Theoretical Study, Using Ab Initio Methods, of Tautomerism in 3-Amino-1,2,4,-Triazole in Gas Phase and in Aqueous Solution", J. Chem. Soc. Perkin Trans 2 , 1681 (1992).
572. A. A. Bliznyuk, M. Shen, and H. F. Schaefer, "The Dodecahedral N20 Molecule: Some Theoretical Predictions", Chem. Phys. Lett. 198, 249 (1992).
573. C. Meredith, T. P. Hamilton, and H. F. Schaefer, "Oxywater (Water Oxide): New Evidence for the Existence of a Structural Isomer of Hydrogen Peroxide", J. Phys. Chem. 96, 9250 (1992).
574. R. S. Grev and H. F. Schaefer, "Thermochemistry of CHn, SiHn (n = 0 - 4) and the Cations SiH+, SiH+2 , and SiH+3 : A Converged Quantum Mechanical Approach", J. Chem. Phys. 97, 8389 (1992).
575. J. R. Thomas, B. J. DeLeeuw, G. Vacek, and H. F. Schaefer, "A Systematic Theoretical Study of the Harmonic Vibrational Frequencies of Polyatomic Molecules: The Single, Double, and Perturbative Triple Excitation Coupled Cluster [CCSD(T)] Method", J. Chem. Phys. 98, 1336 (1993).
576. Y. Yamaguchi, G. Vacek, and H. F. Schaefer, "Low-Lying Triplet Electronic States of Acetylene: Cis 3B2 and 3A2, Trans 3Bu and 3Au", Theo. Chim. Acta 86, 97 (1993).
577. R. C. Raffenetti, K. Ruedenberg, C. L. Janssen, and H. F. Schaefer, "Efficient Use of Jacobi Rotations For Orbital Optimization and Localization", Theo. Chim. Acta 86, 149 (1993).
578. R. S. Grev and H. F. Schaefer, "Rearrangement Barriers in Doubly Bonded Germanium Compounds", Organometallics 11, 3489 (1992).
579. M. Shen, H. F. Schaefer, and H. Partridge, "Tungsten Hexahydride (WH6). An Equilibrium Geometry Far From Octahedral", J. Chem. Phys. 98, 508 (1993).
580. J. G. G. Simon, A. Schweig, Y. Xie, and H. F. Schaefer, "The UV/VIS and IR Absorption Spectra of Benzocyclopropenone in Solid Argon at 12 K", Chem. Phys. Lett. 200, 631 (1992).
581. C. L. Collins, Y. Yamaguchi, and H. F. Schaefer, "The Bending Frequency ?NS of Dinitrogen Sulfide (N2S): A Theoretical Analysis Demonstrating the Importance of Coriolis Coupling Terms", J. Chem. Phys. 98, 4777 (1993).
582. B. Ma, Y. Xie, M. Shen, and H. F. Schaefer, "PO-3 . (H2O)n Clusters. Molecular Anion Structures, Energetics and Vibrational Frequencies", J. Am. Chem. Soc. 115, 1943 (1993).
583. M. S. Gordon, Y. Xie, Y. Yamaguchi, R. S. Grev, and H. F. Schaefer, "The Insertion Reactions of Monovalent Silicon: A Nonvanishing Barrier for the Silylyne Plus Hydrogen Reaction SiH + H2", J. Am. Chem. Soc. 115, 0 (1993).
584. B. J. DeLeeuw, J. T. Fermann, Y. Xie, and H. F. Schaefer, "Substitution Effects on the Properties of Unsaturated Carbenes: Fluorovinylidene (HFC=C:)", J. Am. Chem. Soc. 155, 1039 (1993).
585. D. J. Tozer, N. C. Handy, R. D. Amos, J. A. Pople, R. H. Nobes, Y. Xie, and H. F. Schaefer, "Theory and Applications of Spin-Restricted Open-Shell Møller-Plesset Theory", Mol. Phys. 79, 777 (1993).
586. M. Buhl and H. F. Schaefer, "Theoretical Characterization of the Transition Structure for a SN2 Reaction at Neutral Nitrogen", J. Am. Chem. Soc. 115, 364 (1993).
587. G. Vacek, J. R. Thomas, B. J. DeLeeuw, Y. Yamaguchi, and H. F. Schaefer, "Isomerization Reactions on the Lowest Potential Energy Hypersurface of Triplet Vinylidene and Triplet Acetylene", J. Chem. Phys. 98, 4766 (1993).
588. M. Shen, C. Liang, and H. F. Schaefer, "The Tetramer of Borane and Its Heavier Valence-Isoelectronic Analogs: M4H12 with M = B, Al, and Ga", Chem. Phys. 171, 325 (1993).
589. Z. Palagyi, R. S. Grev, and H. F. Schaefer, "Striking Similarities Between Elementary Silicon and Aluminum Componds: Monobridged, Dibridged, Trans-Bent, and Vinylidene Isomers of Al2H2", J. Am. Chem. Soc. 115, 1936 (1993).
590. S.-J. Kim, T. P. Hamilton, and H. F. Schaefer, "Methylphosphinidene (CH3P) and its Rearrangement to Phosphaethylene (CH2PH): Toward the Observation of Ground State Triplet CH3P", J. Phys. Chem. 97, 1872 (1993).
591. C.-H. Hu, M. Shen, and H. F. Schaefer, "Glycine Conformational Analysis", J. Am. Chem. Soc. 115, 2923 (1993).
592. M. Shen, I. S. Ignatyev, Y. Xie, and H. F. Schaefer, "[7]Circulene: A Remarkably Floppy Polycyclic Aromatic C28H14 Isomer", J. Phys. Chem. 97, 3212 (1993).
593. Z. Palagyi, H. F. Schaefer, and E. Kapuy, "Ga2H2: Planar Dibridged, Vinylidene-Like, Monobridged, and Trans Equilibrium Geometries", Chem. Phys. Lett. 203, 0 (1993).
594. J. M. Galbraith, G. Vacek, and H. F. Schaefer, "ClF2: Structure and Infrared Spectra of a Weakly Bound Triatomic Molecule", J. Chem. Phys. 98, 8051 (1993).
595. T. P. Hamilton, Y. Xie, and H. F. Schaefer, "HP-4 : The Monoconjugate Base from Tetraphosphabicyclobutane. Evidence for an Exo Ground State Conformation in the Gas Phase", Chem. Phys. Lett. 208, 106 (1993).
596. J. E. Fowler, T. P. Hamilton, and H. F. Schaefer, "The Nearly Octahedral Hexamethylsulfur and Hexamethylselenium Molecules: Lighter Counterparts to the Recently Synthesized Hexamethyltellurium", J. Am. Chem. Soc. 115, 4155 (1993).
597. J. K. Lundberg, R. W. Field, C. D. Sherrill, E. T. Seidl, Y. Xie, and H. F. Schaefer, "Acetylene: Synergy Between Theory and Experiment", J. Chem. Phys. 98, 8384 (1993).
598. G. Vacek, B. J. DeLeeuw, and H. F. Schaefer, "The X~ AlOH - X~ HAlO Isomerization Potential Energy Hypersurface", J. Chem. Phys. 98, 8704 (1993).
599. Y. Yamaguchi, R. B. Remington, J. F. Gaw, H. F. Schaefer, and G. Frenking, "Use of Canonical Orbital Energy Derivatives for Closed-Shell Self-Consistent-Field (SCF) Wavefunctions", J. Chem. Phys. 98, 8749 (1993).
600. Y. Xie and H. F. Schaefer, "Hydrogen Bonding Between the Water Molecule and the Hydroxyl Radical (H2O.OH): The Global Minimum", J. Chem. Phys. 98, 8829 (1993).
601. Y. Yamaguchi, H. F. Schaefer, and I. L. Alberts, "A Mechanistic Study of the Ring Opening Reaction of Singlet Oxirane", J. Am. Chem. Soc. 115, 5790 (1993).
602. M. Buhl, H. F. Schaefer, P. R. Schleyer, and R. Boese, "On the B-O Bond Length in Oxadiboriranes", Angew. Chem. Int. Ed. Engl. 32, 1154 (1993).
603. J. R. Thomas, B. J. DeLeeuw, G. Vacek, T. D. Crawford, Y. Yamaguchi, and H. F. Schaefer, " The Balance Between Theoretical Method and Basis Set Quality: A Systematic Study of Equilibrium Geometries, Dipole Moments, Harmonic Vibrational Frequencies, and Infrared Intensities", J. Chem. Phys. 99, 403 (1993).
604. A. A. Bliznyuk, H. F. Schaefer, and I. J. Amster, "Proton Affinities of Lysine and Histidine: A Theoretical Consideration of the Conflict Between Experimental Results from the Kinetic and Bracketing Methods", J. Am. Chem. Soc. 115, 5149 (1993).
605. E. E. Bolton and H. F. Schaefer, "Nitromethylene (H-C-NO2): A Comparison of the Lowest Lying Triplet and Singlet States of a Highly Unconventional Carbene", J. Am. Chem. Soc. 115, 6207 (1993).
607. Z. Palagyi, H. F. Schaefer, and E. Kapuy, "Ge2H2: A Molecule with a Low-Lying Monobridged Equilibrium Geometry", J. Am. Chem. Soc. 115, 6901 (1993).
608. P. R. Schreiner, S.-J. Kim, H. F. Schaefer, and P. R. Schleyer, "CH5+ - The Never-Ending Story or the Final Word?", J. Chem. Phys. 99, 3716 (1993).
609. C.-H. Hu, H. F. Schaefer, Z. Hou, and K. D. Bayes, "The Attractive Quartet Potential Energy Surface for the CH(a ⁴Σ^-) + CO Reaction: A Role for the a ⁴A'' State of the Ketenyl Radical in Combustion? State of the Ketenyl Radical in Combustion?", J. Am. Chem. Soc. 115, 6904 (1993).
610. J. M. Galbraith, G. Vacek, and H. F. Schaefer, "The Vibrational Frequencies of Borane (BH3): A Comparison of High Level Theoretical Results", J. Mol. Struct. 300, 281 (1993).
611. H. F. Schaefer, "Banish Quantum Mechanics from General Chemistry?", J. Chem. Ed. 70, 782 (1993).
612. C.-H. Hu, M. Shen, and H. F. Schaefer, "Is Dodecahedral P20 Special?", Theo. Chim. Acta 88, 29 (1994).
613. C.-H. Hu and H. F. Schaefer, "Cyanovinylidene: An Observable Unsaturated Carbene and a Possible Interstellar Molecule", J. Phys. Chem. 97, 10681 (1993).
614. M. Buhl and H. F. Schaefer, "The SN2 Reaction of Neutral Nitrogen: Transition State Geometries and Intrinsic Barriers. An Ab Initio Study", J. Am. Chem. Soc. 115, 9 (1993).
616. P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "The Mechanisms of Electrophilic Substitutions of Aliphatic Hydrocarbons: CH4 + NO+", J. Am. Chem. Soc. 115, 9659 (1993).
617. T. D. Crawford and H. F. Schaefer, "The Equilibrium Geometry of the ~C 2A2 State of NO2", J. Chem. Phys. 99, 7926 (1993).
618. C. Richards, C. Meredith, S.-J. Kim, G. E. Quelch, and H. F. Schaefer, "Is There a Potential Minimum Corresponding to Singlet Methylnitrene? A Study of the CH3N to CH2NH Rearrangement on the Lowest Singlet State Potential Energy Hypersurface", J. Chem. Phys. 100, 481 (1994).
619. S.-J. Kim, P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "The Structure and Dissociation Energy of the Weakly Bound Complex CH+5(H2)", J. Phys. Chem. 97, 12232 (1993).
620. B. Ma, Y. Xie, M. Shen, P. R. Schleyer, and H. F. Schaefer, "Isomerization of PO-3 (H2O)n Clusters to H2PO-4 ?(H2O)n-1", J. Am. Chem. Soc. 115, 11169 (1993).
621. H. F. Schaefer, "John A. Pople-Computational Chemistry Pioneer", Israel J. Chem. 241, 355 (1993).
622. C. L. Collins, C.-H. Hu, Y. Yamaguchi, and H. F. Schaefer, "Ethynylvinylidene", Israel J. Chem. 33, 317 (1993).
623. Y. Yamaguchi, R. B. Remington, J. F. Gaw, H. F. Schaefer, and G. Frenking, "Canonical Orbital Energy Derivative Studies of the C2H2 and H2CO Ground State Potential Energy Hypersurfaces", Chem. Phys. 180, 55 (1994).
624. J. W. de M Carneiro, P. R. Schleyer, M. Saunders, R. B. Remington, H. F. Schaefer, A. Rauk, and T. S. Sorensen, "Protonated Ethane. A Theoretical Investigation of C2H+7 Structures and Energetics", J. Am. Chem. Soc. 116, 3483 (1994).
625. T. A. Ramelot, C.-H. Hu, J. E. Fowler, B. J. DeLeeuw, and H. F. Schaefer, "Carbonyl-Water Hydrogen Bonding: The H2CO-H2O Prototype", J. Chem. Phys. 100, 4347 (1994).
626. B. F. Yates and H. F. Schaefer, "The Inversion Barrier in NF+3", J. Chem. Phys. 100, 4459 (1994).
627. Y. Xie, H. F. Schaefer, G. Liang, and J. P. Bowen, "[10] Annulene: The Wealth of Energetically Low-Lying Structural Isomers of the Same (CH)10 Connectivity", J. Am. Chem. Soc. 116, 1442 (1994).
628. Y. Yamaguchi, G. Vacek, J. R. Thomas, B. J. DeLeeuw, and H. F. Schaefer, "First and Second Energy Derivative Analyses of the Vinylidene and Acetylene Triplet State Potential Energy Surfaces", J. Chem. Phys. 100, 4969 (1994).
629. Y. Yamaguchi, H. F. Schaefer, and G. Frenking, "First and Second Energy Derivative Analyses for Open-Shell Self-Consistent-Field (SCF) Wavefunctions", Mol. Phys. 82, 713 (1994).
630. B. Ma, H. M. Sulzbach, Y. Xie, and H. F. Schaefer, "? Electron Delocalization and Compression in Acyclic Acetylenic Precursors to Multidimensional Carbon Networks: Comparison with Experiment for the Recently Synthesized Tris(trimethylsilyl) Substituted Tetraethynylmethane. Structures, Thermochemistry, In", J. Am. Chem. Soc. 116, 3529 (1994).
631. J. T. Fermann, C. D. Sherrill, T. D. Crawford, and H. F. Schaefer, "Benchmark Studies of Electron Correlation in Six-Electron Systems", J. Chem. Phys. 100, 8132 (1994).
632. B. Ma and H. F. Schaefer, "Toward the Observation of Silanone (H2SiO) and Hydroxysilylene (HSiOH) via Microwave Spectroscopy", J. Chem. Phys. 101, 2734 (1994).
633. H. M. Sulzbach, P. R. Schleyer, and H. F. Schaefer, "The Interrelationship Between Conformation and Theoretical Chemical Shifts. Case Study on Glycine and Glycine Amide", J. Am. Chem. Soc. 116, 3967 (1994).
634. B. Ma and H. F. Schaefer, "Singlet Methylcarbene: Equilibrium Geometry or Transition State?", J. Am. Chem. Soc. 116, 3539 (1994).
635. C. D. Sherrill and H. F. Schaefer, "The A ¹A'' State of Isocyanogen (CNCN)", J. Chem. Phys. 100, 8920 (1994).
636. C. B. Kellogg, J. M. Galbraith, J. E. Fowler, and H. F. Schaefer, "Equilibrium Geometry of Isocyanomethylene (HCNC) and Comparison to the Troublesome Isomer Cyanomethylene (HCCN)", J. Chem. Phys. 101, 430 (1994).
637. C.-H. Hu, P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "Structure, Infrared Spectrum and Dissociation Energy of SiH+7", J. Phys. Chem. 98, 5040 (1994).
638. C.-H. Hu and H. F. Schaefer, "Reaction Barrier for the Methyldiazenyl Radical Decomposition (CH3N2 ? CH3 + N2)", J. Chem. Phys. 101, 1289 (1994).
639. G. E. Quelch, M. M. Gallo, M. Shen, Y. Xie, H. F. Schaefer, and D. Moncrief, "Aspects of the Reaction Mechanism of Ethane Combustion. Nature of the Intramolecular Hydrogen Transfer", J. Am. Chem. Soc. 116, 4953 (1994).
640. P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "The Structures, Energies, Vibrational and Rotational Frequencies, and Dissociation Energy of GeH+5", J. Chem. Phys. 101, 2141 (1994).
641. M. Shen and H. F. Schaefer, "Dodecahedral and Smaller Arsenic Clusters: Asn, n=2, 4, 12, 20", J. Chem. Phys. 101, 2261 (1994).
642. Y. Yamaguchi, B. J. DeLeeuw, G. Vacek, C. A. Richards, and H. F. Schaefer, "Comparative Energy Derivative Analyses of the HBO-BOH and AlOH-HAlO Potential Energy Surfaces", J. Chem. Phys. 101, 3006 (1994).
643. V. S. Mastryukov, H. F. Schaefer, and J. E. Boggs, "Self-Consistent Changes of Geometrical Parameters: Experiment and Theory", Acc. Chem. Res. 27, 242 (1994).
644. Y. Xie, R. B. Remington, and H. F. Schaefer, "The Protonated Water Dimer: Extensive Theoretical Studies of H5O+2", J. Chem. Phys. 101, 4878 (1994).
645. B. Ma, C. Meredith, and H. F. Schaefer, "Pyrophosphate Structures and Reactions: The Evaluation of Electrostatic Effects on the Pyrophosphates with and without Alkali Cations", J. Phys. Chem. 98, 8216 (1994).
646. J. E. Baldwin, Y. Yamaguchi, and H. F. Schaefer, "Thermal Stereomutations of Cyclopropane and of Isotopically Labeled Cyclopropanes Assessed Through Ab Initio Computational Methods and Kinetic Isotope Effect Calculations", J. Phys. Chem. 98, 7513 (1994).
647. P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "The Structure and Stability of BH5 ___ Does Correlation Make it a Stable Molecule? Qualitative Changes at High Levels of Theory", J. Chem. Phys. 101, 7625 (1994).
648. J. E. Fowler, J. M. Galbraith, G. Vacek, and H. F. Schaefer, "Substituted Oxirenes (X2C2O, X=BH2, CH3, NH2, OH, F): Can They Be Made?", J. Am. Chem. Soc. 116, 9311 (1994).
649. G. Vacek, J. M. Galbraith, Y. Yamaguchi, H. F. Schaefer, R. H. Nobes, A. P. Scott, and L. Radom, "Oxirene: To Be or Not To Be?", J. Phys. Chem. 98, 8660 (1994).
650. J. E. Fowler and H. F. Schaefer, "The Tetramethyl Chalcogens (Me4S, Me4Se, Me4Te): Bonding and Structure", J. Am. Chem. Soc. 116, 9596 (1994).
651. E. E. Bolton, H. F. Schaefer, W. D. Laidig, and P. R. Schleyer, "Singlet C2H2Li2: Acetylenic and 1,2-Dilithioethene Isomers. A Remarkably Congested Potential Energy Hypersurface for a Simple Organometallic System", J. Am. Chem. Soc. 116, 9602 (1994).
652. A. P. Scott, R. H. Nobes, H. F. Schaefer, and L. Radom, "The Wolff Rearrangement: The Relevant Portion of the Oxirene-Ketene Potential Energy Hypersurface,", J. Am. Chem. Soc. 116, 10165 (1994).
653. Y. Yamaguchi, C. A. Richards, and H. F. Schaefer, "High Level Ab Initio Study on the Ground State Potential Energy Hypersurface of the HCO+ - COH+ System", J. Chem. Phys. 101, 8945 (1994).
654. M. Ponder, J. E. Fowler, and H. F. Schaefer, "Proposed Intermediates in the Tautomerization of Benzofurazan 1-Oxide", J. Org. Chem. 59, 6431 (1994).
655. Y. Xie and H. F. Schaefer, "The Electron Affinity of CF", J. Chem. Phys. 101, 10191 (1994).
657. G. Vacek, V. S. Mastryukov, and H. F. Schaefer, "Deviations from Idealized Geometry: An Ab Initio Investigation of (CH3)2 AX2 Molecules [A=Si, Ge; X=F, Cl]", J. Phys. Chem. 98, 11337 (1994).
658. H. M. Sulzbach, P. R. Schleyer, and H. F. Schaefer, "Influence of the Non-Planarity of the Amide Moiety on Computed Chemical Shifts in Peptide Analogs. Is the Amide Nitrogen Pyramidal?", J. Am. Chem. Soc. 117, 2632 (1995).
659. Y. Yamaguchi, B. J. DeLeeuw, C. A. Richards, and H. F. Schaefer, "Application of the Energy Derivative Analysis Method to the Cis Monobridged Equilibrium Structures Al2H2, Si2H2, Ga2H2, and Ge2H2 and the Comparable Stationary Points of B2H2 and C2H2", J. Am. Chem. Soc. 116, 11922 (1994).
660. P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "The Electrophilic Reactions of Aliphatic Hydrocarbons: Substitution and Cleavage of Ethane by NO+", J. Am. Chem. Soc. 117, 453 (1995).
661. J. E. Fowler, H. F. Schaefer, and K. N. Raymond, "The S6 Point Group Conformers of the Hexamethyl - Chalcogens: Me6S, Me6Se, and Me6Te", Inorg. Chem. 35, 279 (1996).
662. B. J. Duke, J. W. Gauld, and H. F. Schaefer, "The Structure of Hydridogallium and Hydridoaluminum Bis (Tetrahydroborates)", Chem. Phys. Lett. 230, 306 (1994).
664. J. E. Fowler and H. F. Schaefer, "A Detailed Study of the Water Trimer Potential Energy Surface", J. Am. Chem. Soc. 117, 446 (1995).
665. C. A. Richards, G. Vacek, B. J. DeLeeuw, Y. Yamaguchi, and H. F. Schaefer, "An Ab Initio Study on the Ground State HBO-BOH System", J. Chem. Phys. 102, 1280 (1995).
666. P. F. Souter, L. Andrews, A. J. Downs, T. M. Greene, B. Ma, and H. F. Schaefer, "Observed and Calculated Raman Spectra of the Ga2H6 and Ga2D6 Molecules", J. Phys. Chem. 98, 12824 (1994).
667. C. M. B. Marsh and H. F. Schaefer, "Trimethylamine Alane and its Dissociation Products", J. Phys. Chem. 99, 195 (1995).
668. C. L. Collins, K. G. Dyall, and H. F. Schaefer, "Relativistic and Correlation Effects in CuH, AgH, and AuH: Comparison of Various Relativistic Methods", J. Chem. Phys. 102, 2024 (1995).
669. T. D. Crawford, K. W. Springer, and H. F. Schaefer, "A Contribution to the Understanding of the Structure of Xenon Hexafluoride", J. Chem. Phys. 102, 3307 (1995).
670. P. R. Schreiner, D. L. Severance, W. L. Jorgensen, P. R. Schleyer, and H. F. Schaefer, "The Energy Difference Between the Classical and the Nonclassical 2-Norbornyl Cation in Solution, A Combined Ab Initio - Monte Carlo Aqueous Solution Study", J. Am. Chem. Soc. 117, 2663 (1995).
671. M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, "N8: A Structure Analogous to Pentalene and Other High Energy Density Minima", J. Phys. Chem. 99, 2324 (1995).
672. C.-H. Hu and H. F. Schaefer, "The Mechanism of the Thermal Decomposition and the (n - ?*) Excited States of Azomethane", J. Phys. Chem. 99, 7507 (1995).
673. H. M. Sulzbach, P. R. Schleyer, H. Jiao, Y. Xie, P. O'Leary, and H. F. Schaefer, "A [10] Annulene Isomer May Be Aromatic, After All!", J. Am. Chem. Soc. 117, 1369 (1995).
674. C. D. Sherrill and H. F. Schaefer, "1-Silavinylidene: The First Unsaturated Silylene", J. Phys. Chem. 99, 1949 (1995).
675. E. F. Archibong, P. R. Schreiner, J. Leszczynski, P. R. Schleyer, H. F. Schaefer, and R. Sullivan, "Ab Initio Prediction of the Structure, Harmonic Vibrational Frequencies and Dissociation Energy of the H2 - GeH+3 - H2 Cluster Ion", J. Chem. Phys. 102, 3667 (1995).
676. C. B. Kellogg and H. F. Schaefer, "The Ring and Superoxide Isomers of SO2", J. Chem. Phys. 102, 4177 (1995).
677. B. J. DeLeeuw, Y. Yamaguchi, and H. F. Schaefer, "Chromium Dihydride (CrH2): Theoretical Evidence for a Bent 5B2 Ground State", Mol. Phys. 84, 1109 (1995).
678. J. R. Thomas, B. J. DeLeeuw, P. O'Leary, H. F. Schaefer, B. J. Duke, and B. O'Leary, " The Ethylenedione Anion: Elucidation of the Intricate Potential Energy Hypersurface", J. Chem. Phys. 102, 6525 (1995).
679. B. Ma, C. Meredith, and H. F. Schaefer, "Quest for a Metaphosphate Intermediate - the Mechanisms for Hydrolysis of Pyrophosphates with and without Catalysis", J. Phys. Chem. 99, 3815 (1995).
680. B. Ma, Y. Yamaguchi, and H. F. Schaefer, "Spectroscopic Constants and Potential Energy Surfaces for the Possible Interstellar Molecules AlNC and AlCN", Mol. Phys. 86, 1331 (1995).
681. D. M. Miller, P. R. Schreiner, and H. F. Schaefer, "Singlet Methylcarbene: An Elusive Intermediate of the Thermal Decomposition of Diazoethane and Methyldiazirene", J. Am. Chem. Soc. 117, 4137 (1995).
682. Y. Yamaguchi and H. F. Schaefer, "The SiOH+ - HSiO+ System. A High Level Ab Initio Quantum Mechanical Study", J. Chem. Phys. 102, 5327 (1995).
683. P. O'Leary, J. R. Thomas, H. F. Schaefer, B. J. Duke, and B. O'Leary, "A Study of the Silagermylyne (SiGeH2) Molecule: A New Monobridged Structure", Int. J. Quantum Chem. Symp. 29, 593 (1995).
685. C.-H. Hu, B. Ma, and H. F. Schaefer, "The Synchronous Thermal Decomposition Mechanism of Azoisopropane", Mol. Phys. 85, 769 (1995).
686. B. J. Duke, J. W. Gauld, and H. F. Schaefer, "A New Isomer of Triborane (9)", J. Am. Chem. Soc. 117, 7753 (1995).
687. R. A. King, G. Vacek, and H. F. Schaefer, "1, 3, 5 - Trisilabenzene: Has It Been Synthesized?", J. Mol. Struct. 358, 1 (1995).
688. P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "Can AlH5 Exist?", J. Chem. Phys. 103, 5565 (1995).
689. B. Ma, H. M. Sulzbach, R. B. Remington, and H. F. Schaefer, "The Structure, Strain Energy and Magnetic Susceptibility of [4] Paracyclophane and the Activation Energy for its Interconversion with 1,4 Tetramethylene Dewar Benzene", J. Am. Chem. Soc. 117, 8392 (1995).
690. C. L. Collins, K. Morihashi, Y. Yamaguchi, and H. F. Schaefer, "Vibrational Frequencies of the HF Dimer from the Coupled Cluster Method Including All Single and Double Excitations Plus Perturbative Connected Triple Excitations [CCSD(T)]", J. Chem. Phys. 103, 6051 (1995).
691. I. S. Ignatyev and H. F. Schaefer, "The Search for the Low-Lying States of the Si2C+2 Radical Cation", J. Chem. Phys. 103, 7025 (1995).
692. C. M. B. Marsh and H. F. Schaefer, "Bisammonia Alane Does Not Incorporate Dative Bonds", J. Phys. Chem. 99, 14309 (1995).
693. J. Leszczynski, J. Q. Huang, P. R. Schreiner, G. Vacek, J. Kapp, P. R. Schleyer, and H. F. Schaefer, "Molecular Geometries of Disilane, Silylgermane, and Digermane. Is there a Discrepancy between Experiment and Theory?", Chem. Phys. Lett. 244, 252 (1995).
694. C. A. Richards, S.-J. Kim, Y. Yamaguchi, and H. F. Schaefer, "Dimethylcarbene: A Singlet Ground State?", J. Am. Chem. Soc. 117, 10104 (1995).
695. Y. Yamaguchi, C. A. Richards, and H. F. Schaefer, "The GeOH+ - HGeO+ System: A Detailed Quantum Mechanical Study", J. Chem. Phys. 103, 7975 (1995).
696. A. Gobbi, Y. Yamaguchi, G. Frenking, and H. F. Schaefer, "The Role of ? and ? Stabilization in Benzene, Allyl Cation and Allyl Anion. A Canonical Orbital Energy Derivative Study", Chem. Phys. Lett. 244, 27 (1995).
697. C.-H. Hu and H. F. Schaefer, "Structure and Decomposition Barrier of the Ethyldiazenyl Radical", J. Mol. Struct. 376, 413 (1996).
698. Y. Xie and H. F. Schaefer, "Singlet-Triplet Splitting of Carbohydroxycarbene", Mol. Phys. 87, 389 (1996).
699. E. E. Bolton, W. D. Laidig, P. R. Schleyer, and H. F. Schaefer, "Does Singlet 1,1 Dilithioethene Really Prefer a Perpendicular Structure?", J. Phys. Chem. 99, 17551 (1995).
700. G. Vacek, C. D. Sherrill, Y. Yamaguchi, and H. F. Schaefer, "The Anomalous Behavior of the Zeeman Anticrossing Spectra of ~A 1Au Acetylene: Theoretical Considerations", J. Chem. Phys. 104, 1774 (1996).
701. G. S. Tschumper, J. T. Fermann, and H. F. Schaefer, "Structures, Thermochemistry, and Electron Affinities of the PFn and PF n- Series, n = 1 - 6", J. Chem. Phys. 104, 3676 (1996).
702. S. S. Wesolowski, T. D. Crawford, J. T. Fermann, and H. F. Schaefer, "Aluminum Monocarbonyl and Aluminum Isocarbonyl", J. Chem. Phys. 104, 3672 (1996).
703. B. Ma, C. L. Collins, and H. F. Schaefer, "Periodic Trends for Transition Metal Dihydrides MH2, Dihydride Dihydrogen Complexes MH2 H2 and Tetrahydrides MH4 (M = Ti, V, and Cr)", J. Am. Chem. Soc. 118, 870 (1996).
704. S.-J. Kim, H. F. Schaefer, E. Kraka, and D. Cremer, "Dioxirane Vibrational Frequencies: An Unsettling Relationship Between Theory and Experiment", Mol. Phys. 88, 93 (1996).
705. R. A. King, J. M. Galbraith, and H. F. Schaefer, "Negative Ion Thermochemistry: The Sulfur Fluorides SFn/SFn- (n=1-7)", J. Phys. Chem. A 100, 6061 (1996).
706. Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, "The X~ 3B1, a 1A1, b~ 1B1 and c~ 1A1 States of CH2", J. Phys. Chem. A 100, 7911 (1996).
707. C. D. Sherrill and H. F. Schaefer, "Compact Variational Wavefunctions Incorporating Limited Triple and Quadruple Substitutions", J. Phys. Chem. A 100, 6069 (1996).
708. P. R. Schleyer, H. Jiao, H. M. Sulzbach, and H. F. Schaefer, "Highly Aromatic Planar All - cis - [10] Annulene Derivatives", J. Am. Chem. Soc. 118, 2093 (1996).
709. T. D. Crawford and H. F. Schaefer, "A Comparison of Two Approaches to Perturbational Triple Excitation Corrections to the Coupled-Cluster Singles and Doubles Method for High-Spin Open-Shell Systems", J. Chem. Phys. 104, 6259 (1996).
710. D. M. Miller, W. D. Allen, and H. F. Schaefer, "The Electron Affinity of CF3", Mol. Phys. 88, 727 (1996).
711. H. H. Huang, Y. Xie, and H. F. Schaefer, "Can Oxywater Be Made?", J. Phys. Chem. A 100, 6076 (1996).
712. Y. Xie, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer, "Is the Oxywater Radical Cation More Stable than Neutral Oxywater?", J. Chem. Phys. 104, 7615 (1996).
713. H. M. Sulzbach, G. Vacek, P. R. Schreiner, J. M. Galbraith, P. R. Schleyer, and H. F. Schaefer, "NMR Chemical Shielding Surface of N-Acetyl-N Methylalaninamide: A Density Functional Study", J. Comp. Chem. 18, 126 (1997).
714. N. C. Handy and H. F. Schaefer, "Molecular Quantum Mechanics: Methods and Applications", J. Phys. Chem. A 100, 6003 (1996).
715. C. D. Sherrill, G. Vacek, Y. Yamaguchi, and H. F. Schaefer, "The Ã1Au State and the T2 Potential Energy Surface of Acetylene: Implications for Triplet Perturbations in the Fluorescence Spectra of the Ã State", J. Chem. Phys. 104, 8507 (1996).
716. H. M. Sulzbach, H. F. Schaefer, W. Klopper, and H.-P. Luthi, "Exploring the Boundary Between Aromatic and Olefinic Character: Bad News for Second-Order Perturbation Theory and Density Functional Schemes", J. Am. Chem. Soc. 118, 3519 (1996).
717. B. Ma and H. F. Schaefer, "Singlet-Triplet Energy Separation and Barrier for Ring Closure for Trimethylenemethane and its Complexes", Chem. Phys. 207, 31 (1996).
718. C. A. Richards, Y. Yamaguchi, S.-J. Kim, and H. F. Schaefer, "The GaOH - HGaO Potential Energy Hypersurface and the Necessity of Correlating the 3d Electrons", J. Chem. Phys. 104, 8516 (1996).
719. H. F. Schaefer, "Odorless Chemistry: A Gentle Reductionist Companion to Experiment", J. Chinese Chem. Soc. 43, 109 (1996).
720. J. R. Thomas, P. O'Leary, B. J. DeLeeuw, B. J. Duke, B. O'Leary, and H. F. Schaefer, "The Structurally-Rich Potential Energy Surface of the Alagallylyne (AlGaH2) Molecule", J. Phys. Chem. 100, 7372 (1996).
721. Y. Yamaguchi and H. F. Schaefer, "The GeOH - HGeO System. Are the 3d Electrons Core or Valence?", J. Chem. Phys. 104, 9841 (1996).
722. J. M. Galbraith and H. F. Schaefer, "The Nitrosyl Azide (N4O) Potential Energy Hypersurface: A High Energy-Density Boom or Bust?", J. Am. Chem. Soc. 118, 4860 (1996).
723. T. J. Van Huis, J. M. Galbraith, and H. F. Schaefer, "The Monochlorine Fluorides (ClFn) and their Anions (ClFn-), n = 1 - 7: Structures and Energetics", Mol. Phys. 89, 607 (1996).
724. T. D. Crawford, H. F. Schaefer, and T. J. Lee, "On the Energy Invariance of Open-Shell Pertubation Theory with Respect to Unitary Transformations of Molecular Orbitals", J. Chem. Phys. 105, 1060 (1996).
725. Y. Yamaguchi, Y. Xie, S.-J. Kim, and H. F. Schaefer, "The SiOH - HSiO System: A High Level Quantum Mechanical Study", J. Chem. Phys. 105, 1951 (1996).
726. B. C. Hoffman, C. D. Sherrill, and H. F. Schaefer, "Monomethyl Gallium: Prelude to Experiment", J. Mol. Struct. 370, 93 (1996).
728. J. M. Galbraith and H. F. Schaefer, "Concerning the Applicability of Density Functional Methods to Atomic and Molecular Negative Ions", J. Chem. Phys. 105, 862 (1996).
729. R. D. Davy and H. F. Schaefer, "Open Chain Versus Cyclic Fourteen Electron Triatomics. Molecular Structures and Vibrational Frequencies of P2Si, P2C, SiN2, and Si2S", Chem. Phys. Lett. 255, 171 (1996).
730. B. Ma, J.-H. Lii, H. F. Schaefer, and N. L. Allinger, "Systematic Comparison of Experimental, Quantum Mechanical, and Molecular Mechanical Bond Lengths for Organic Molecules", J. Phys. Chem. 100, 8763 (1996).
731. C. D. Sherrill, C. G. Brandow, W. D. Allen, and H. F. Schaefer, "Cyclopropyne and Silacyclopropyne: A World of Difference", J. Am. Chem. Soc. 118, 7158 (1996).
732. H. M. Sulzbach, E. E. Bolton, D. Lenoir, P. R. Schleyer, and H. F. Schaefer, "Tetra-tert-butylethylene: An Elusive Molecule With a Highly Twisted Double Bond. Can it be Made by Carbene Dimerization?", J. Am. Chem. Soc. 118, 9908 (1996).
733. B. Ma, N. L. Allinger, and H. F. Schaefer, "Spectroscopic Constants and Potential Energy Surfaces for Silanone (H2SiO), Hydroxysilylene (HSiOH), the Hydroxysilylene Dimer and the Disilynyl Radical (Si2H)", J. Chem. Phys. 105, 5731 (1996).
734. P. R. Bunker, P. Jensen, Y. Yamaguchi, and H. F. Schaefer, "The Rovibrational Energy Levels of Quasilinear ~c 1A1 Methylene", J. Mol. Spec. 179, 263 (1996).
735. X.-W. Li, Y. Xie, P. R. Schreiner, K. D. Gripper, R. C. Crittendon, C. F. Campana, H. F. Schaefer, and G. H. Robinson, "Cyclogallanes and Metalloaromaticity. Synthesis and Molecular Structure of Dipotassium Tris(2,6-dimesitylphenyl) cyclogallene, K2[(Mes2C6H3)Ga]3 (Mes = 2,4,6-Me3C6H2): A Structural and Theoretical Examination", Organometallics 15, 3798 (1996).
736. H. F. Bettinger, P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "Ring Opening of Cyclopropylidene and Internal Rotation of Allene", J. Phys. Chem. 100, 16147 (1996).
737. R. A. King, V. S. Mastryukov, and H. F. Schaefer, "The Electron Affinities of the Silicon Fluorides SiFn (n = 1-5)", J. Chem. Phys. 105, 6880 (1996).
738. C. B. Kellogg, E. Valeev, J. M. Galbraith, J. E. Fowler, and H. F. Schaefer, "The Elementary Reaction of Quartet Methylidyne (CH) with Methane", Mol. Phys. 89, 1659 (1996).
739. H. M. Sulzbach, D. Graham, J. C. Stephens, and H. F. Schaefer, "The Strange Case of the Ethane Radical Cation", Acta Chemica Scandinavica. 51, 547 (1997).
740. E. Kraka, Z. Konkoli, D. Cremer, J. E. Fowler, and H. F. Schaefer, "Difluorodioxirane - An Unusual Cyclic Peroxide", J. Am. Chem. Soc. 118, 10595 (1996).
741. Y. Xie, P. R. Schreiner, H. F. Schaefer, X.-W. Li, and G. H. Robinson, "Are Cyclogallenes [M2(GaH)3] (M = Li, Na, K) Aromatic?", J. Am. Chem. Soc. 118, 10635 (1996).
742. J. E. Baldwin, T. B. Freedman, Y. Yamaguchi, and H. F. Schaefer, "Secondary Deuterium Kinetic Isotope Effects on the Isomerization of the Trimethylene Diradical to Cyclopropane", J. Am. Chem. Soc. 118, 10934 (1996).
743. P. R. Bunker, P. Jensen, Y. Yamaguchi, and H. F. Schaefer, "High Level Ab Initio Calculation of the Rotation-Vibration Energies in the ~c 1A1 State of Methylene CH2", J. Phys. Chem. 100, 18088 (1996).
744. P. R. Schreiner, W. L. Karney, P. R. Schleyer, W. T. Borden, T. P. Hamilton, and H. F. Schaefer, "Carbene Rearrangements Unsurpassed: The C7H6 Potential Energy Surface Revealed", J. Org. Chem. 61, 7030 (1996).
745. Y. Yamaguchi and H. F. Schaefer, "The 3A2, 1A2, 3B2, and 1B2 Electronic States of CH2: Small Bond Angle States", J. Chem. Phys. 106, 1819 (1997).
746. C. D. Sherrill, T. J. Van Huis, Y. Yamaguchi, and H. F. Schaefer, "Full Configuration Interaction Benchmarks for the X 3B1, a 1A1, b 1B1, and c 1A1 States of Methylene", J. Mol. Struct. 400, 139 (1997).
747. R. A. Morris, W. B. Knighton, A. A. Viggiano, B. C. Hoffman, and H. F. Schaefer, "The Gas Phase Acidity of H3PO4", J. Chem. Phys. 106, 3545 (1997).
748. Y. Xie, P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "The Naphthylcarbene Potential Energy Hypersurface,", J. Am. Chem. Soc. 119, 1370 (1997).
749. J. C. Stephens, E. E. Bolton, H. F. Schaefer, and L. Andrews, "Quantum Mechanical Frequencies and Matrix Assignments for Al2H2", J. Chem. Phys. 107, 119 (1997).
750. H. F. Schaefer, "The Reachable Dream: Some Steps Toward the Realization of Molecular Quantum Mechanics by Computer", J. Mol. Struct. 398, 199 (1997).
751. T. J. Van Huis and H. F. Schaefer, "The ClO4 Radical: Experiment versus Theory", J. Chem. Phys. 106, 4028 (1997).
752. R. D. Davy and H. F. Schaefer, "Aluminum-Phosphorus Compounds with Low Coordination Numbers: Structures, Energies, and Vibrational Frequencies of the AlPH2, AlPH3, and AlPH4 Isomers, and the H3Al - PH3 Adduct", J. Phys. Chem. A 101, 3135 (1997).
753. H. F. Schaefer, "The World Association of Theoretically Oriented Chemists (WATOC) 1996-1999", J. Mol. Struct. 398, 0 (1997).
754. J. T. Fermann, B. C. Hoffmann, G. S. Tschumper, and H. F. Schaefer, "The Hydroperoxyl Radical Dimer: Triplet Ring or Singlet String?", J. Chem. Phys. 106, 5102 (1997).
755. N. L. Allinger, J. T. Fermann, W. D. Allen, and H. F. Schaefer, "The Torsional Conformations of Butane: Definitive Energetics from Ab Initio Methods", J. Chem. Phys. 106, 5143 (1997).
756. P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "Why the Classical and Nonclassical Norbornyl Cations Do Not Resemble the 2-endo and 2-exo-Norbornyl Solvolysis Transition States", J. Org. Chem. 62, 4216 (1997).
757. S. S. Wesolowski, J. T. Fermann, T. D. Crawford, and H. F. Schaefer, "The Weakly Bound Dinitrogen Tetroxide Molecule: High Level Single Reference Wavefunctions are Good Enough", J. Chem. Phys. 106, 7178 (1997).
758. C. B. Kellogg and H. F. Schaefer, "Coupled-Cluster Vibrational Frequencies for Open, Ring, and Superoxide Sulfur Dioxide", Theoretical Chemistry Accounts 96, 7 (1997).
759. A. Tian, F. Ding, L. Zhang, Y. Xie, and H. F. Schaefer, "New Isomers of N8 without Double Bonds", J. Phys. Chem. A 101, 1946 (1997).
760. J. M. Galbraith and H. F. Schaefer, "Hydrogen Bridging in Molecules Containing Atoms Beyond the First Row", J. Mol. Struct. 424, 7 (1998).
761. R. A. King and H. F. Schaefer, "Molecular Geometry and Vibrational Frequency Predictions from the CISD [TQ] Wavefunction: The Water Molecule", Spect. Acta A 53, 1163 (1997).
762. Y. Yamaguchi and H. F. Schaefer, "The 3d Rydberg (3A2) Electronic State Observed by Herzberg and Shoosmith for Methylene", J. Chem. Phys. 106, 8753 (1997).
763. I. S. Ignatyev, Y. Xie, W. D. Allen, and H. F. Schaefer, "Mechanism of the C2H5+O2 Reaction", J. Chem. Phys. 107, 141 (1997).
764. G. S. Tschumper, Y. Yamaguchi, and H. F. Schaefer, "A High Level Theoretical Investigation of the Cyclic Hydrogen Fluoride Trimer", J. Chem. Phys. 106, 9627 (1997).
765. J. C. Rienstra and H. F. Schaefer, "Revision of the Experimental Electron Affinity of BO", J. Chem. Phys. 106, 8278 (1997).
766. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "The Chemical Vapor Deposition of Aluminum Nitride: Unusual Cluster Formation in the Gas Phase", J. Am. Chem. Soc. 119, 5668 (1997).
767. Y. Yamaguchi, T. J. Van Huis, C. D. Sherrill, and H. F. Schaefer, "The X~ 1A1, a 3B1, Ã 1B1, and B~ 1A1 Electronic State of SiH2", Theoretical Chemistry Accounts 97, 341 (1997).
768. M. L. Leininger, T. J. Van Huis, and H. F. Schaefer, "Protonated High Energy Density Materials: N4 Tetrahedron and N8 Octahedron", J. Phys. Chem. A 101, 4460 (1997).
769. I. M. B. Nielsen, W. D. Allen, A. G. Csaszar, and H. F. Schaefer, "Toward Resolution of the Silicon Dicarbide (SiC2) Saga: Ab Initio Excursions in the Web of Polytopism", J. Chem. Phys. 107, 1195 (1997).
770. G. S. Tschumper and H. F. Schaefer, "Predicting Electron Affinities with Density Functional Theory: Some Positive Results for Negative Ions", J. Chem. Phys. 107, 2529 (1997).
771. T. D. Crawford, J. F. Stanton, P. G. Szalay, and H. F. Schaefer, "The C~ 2A2 Excited State of NO2: Evidence for a CS Equilibrium Structure and a Failure of Some Spin-Restricted Reference Wavefunctions", J. Chem. Phys. 107, 2525 (1997).
772. R. D. Davy and H. F. Schaefer, "Structure, Spectra, and Reaction Energies of the Aluminum-Phosphorus Rings (HAl-PH)2 and (H2Al-PH2)2 and the (HAl-PH)4 Cluster", J. Phys. Chem. A 101, 5707 (1997).
773. R. D. Davy and H. F. Schaefer, "Structure, Spectra, and Reaction Energies of the Aluminum - Nitrogen (HAl - NH)2 and (H2Al - NH2)2 Rings, and the (HAl - NH)4 Cluster", Inorg. Chem. 37, 2291 (1998).
774. H. M. Sulzbach, M. S. Platz, H. F. Schaefer, and C. M. Hadad, "Hydrogen Migration vs Carbon Migration in Dialkylcarbenes. A Study of the Preferred Product in the Carbene Rearrangements of Ethylmethylcarbene, Cyclobutylidene, 2-Norbornylidene and 2-Bicyclo[2.1.1]hexylidene", J. Am. Chem. Soc. 119, 5682 (1997).
775. T. J. Van Huis, Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, "The X~ 1A1, a 3B1, Ã 1B1, and B~ 1A1 Electronic States of PH2+", J. Phys. Chem. A 101, 6955 (1997).
776. I. S. Ignatyev and H. F. Schaefer, "Silacyanogen", J. Chem. Phys. 107, 5776 (1997).
779. R. A. King, N. D. Pettigrew, and H. F. Schaefer, "The Electron Affinities of the Perfluorocarbons C2Fn, n = 1 - 6", J. Chem. Phys. 107, 8536 (1997).
780. M. L. Leininger and H. F. Schaefer, "Molecular Geometry and Vibrational Frequencies of Ozone from Compact Variational Wave Functions Explicitly Including Triple and Quadruple Substitutions", J. Chem. Phys. 107, 9059 (1997).
781. Y. Yamaguchi and H. F. Schaefer, "An An Initio Study on the Four Electronically Lowest-Lying States of CH2 Using the State-Averaged Complete Active Space Second-Order Configuration Interaction Method", Chem. Phys. 225, 23 (1997).
782. T. D. Crawford, T. J. Lee, and H. F. Schaefer, "A New Spin-Restricted Triple Excitation Correction for Coupled Cluster Theory", J. Chem. Phys. 107, 7943 (1997).
783. B. C. Hoffman, C. D. Sherrill, and H. F. Schaefer, "Comparison Between Molecular Geometry and Harmonic Vibrational Frequency Predictions from CISD[TQ] and CISDTQ Wave Functions for Hydrogen Sulfide", J. Chem. Phys. 107, 10616 (1997).
784. I. S. Ignatyev and H. F. Schaefer, "Effects of Fluorination on Methylene Insertion Reactions", J. Am. Chem. Soc. 119, 12306 (1997).
785. T. D. Crawford, T. J. Lee, N. C. Handy, and H. F. Schaefer, "Spin-Restricted Brueckner Orbitals for Coupled-Cluster Wavefunctions", J. Chem. Phys. 107, 9980 (1997).
786. T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer, "Hartree-Fock Orbital Instability Envelopes in Highly Correlated Single-Reference Wave Functions", J. Chem. Phys. 107, 10626 (1997).
787. J. Gu, K. Chen, Y. Xie, H. F. Schaefer, R. A. Morris, and A. A. Viggiano, "The Electron Affinities of PF and PF2", J. Chem. Phys. 108, 1050 (1998).
788. C. D. Sherrill and H. F. Schaefer, "The Configuration Interaction Method: Advances in Highly Correlated Approaches", Advances in Quantum Chemistry 34, 143 (1999).
789. C. D. Sherrill, M. L. Leininger, T. J. Van Huis, and H. F. Schaefer, "Structures and Vibrational Frequencies in the Full Configuration Interaction Limit: Predictions for Four Electronic States of Methylene Using a Triple-Zeta Plus Double Polarization (TZ2P) Basis", J. Chem. Phys. 108, 1040 (1998).
790. H. F. Bettinger, P. R. Schleyer, P. R. Schreiner, and H. F. Schaefer, "Ring Opening of Substituted Cyclopropylidenes to Cyclic Allenes", J. Org. Chem. 62, 9267 (1997).
791. Y. Xie, P. R. Schreiner, H. F. Schaefer, X.-W. Li, and G. H. Robinson, "Are Heterocyclic 2?-Electron Aromatic Systems HC-Ga(H)-CH, M[HGa-C(H)-GaH], [HGa-C(H)-GaH]-, HSi-Ga(H)-SiH, M[HGa-Si(H)-GaH] (M = Li, Na, and K), and [HGa-Si(H)-GaH]- Stable?", Organometallics 17, 114 (1998).
793. H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "[36](1,2,3,4,5,6)Cyclophane - A Molecular Pinwheel And Its Correlated Inversion: NMR And Energetic Considerations", J. Am. Chem. Soc. 120, 1074 (1998).
794. H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Tetraphenyldihydrocyclobutaarenes - What Causes the Extremely Long 1.72 Å C-C Single Bond?", Chem. Comm. , 769 (1998).
795. H. F. Bettinger, P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "Rearrangements on the C6H6 Potential Energy Surface and the Topomerization of Benzene", J. Am. Chem. Soc. 120, 5741 (1998).
796. Y. Yamaguchi, S. S. Wesolowski, T. J. Van Huis, and H. F. Schaefer, "The Unimolecular Dissociation of H2CO on the Lowest Triplet Potential-Energy Surface", J. Chem. Phys. 108, 5281 (1998).
797. B. Ma, H. F. Schaefer, and N. L. Allinger, "Theoretical Studies of the Potential Energy Surfaces and Compositions of the D - Aldo - and D - Ketohexoses", J. Am. Chem. Soc. 120, 3411 (1998).
798. E. F. Valeev and H. F. Schaefer, "The Protonated Water Dimer: Brueckner Methods Remove the Spurious C1 Symmetry Minimum", J. Chem. Phys. 108, 7197 (1998).
799. M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, "Benchmark Configuration Interaction Spectroscopic Constants for X 1?g+ C2 and X 1?+ CN+", J. Chem. Phys. 108, 6717 (1998).
800. G. S. Tschumper and H. F. Schaefer, "A Comparison Between the CISD[TQ] Wave Function and Other Highly Correlated Methods: Molecular Geometry and Harmonic Vibrational Frequencies of MgH2", J. Chem. Phys. 108, 7511 (1998).
801. J. Gu, Y. Xie, and H. F. Schaefer, "The Barrier Height for Decomposition of HN2", J. Chem. Phys. 108, 8029 (1998).
802. J. C. Rienstra-Kiracofe, D. E. Graham, and H. F. Schaefer, "Medium Ring Compounds and their Anions: A Systematic Density Functional Theory Study", Mol. Phys. 94, 767 (1998).
803. Y. Xie, R. S. Grev, J. Gu, H. F. Schaefer, P. R. Schleyer, J. Su, X.-W. Li, and G. H. Robinson, "The Nature of the Gallium-Gallium Triple Bond", J. Am. Chem. Soc. 120, 3773 (1998).
804. S. S. Wesolowski, J. M. Galbraith, and H. F. Schaefer, "Isomerization Pathway of the Aluminum Monocarbonyl/Isocarbonyl Pair, AlCO/AlOC: Evidence of a Cyclic Minimum", J. Chem. Phys. 108, 9398 (1998).
805. A. G. Csaszar, W. D. Allen, and H. F. Schaefer, "In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes", J. Chem. Phys. 108, 9751 (1998).
806. C. L. Lugez, M. E. Jacox, R. A. King, and H. F. Schaefer, "Experimental and Ab Initio Study of the Infrared Spectra of Ionic Species Derived from SF6 and SF4 and Trapped in Solid Neon", J. Chem. Phys. 108, 9639 (1998).
807. J. C. Stephens, Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, "The X~ 3B1, a 1A1, b 1B1, and c 1?+g Electronic States of NH+2", J. Phys. Chem. A 102, 3999 (1998).
808. S. Re, Y. Osamura, Y. Suzuki, and H. F. Schaefer, "Structures and Stability of Hydrated Clusters of Hydrogen Chloride, HCl(H2O)n, n=1-5", J. Chem. Phys. 109, 973 (1998).
809. K. Fukuzawa, Y. Osamura, and H. F. Schaefer, "Are Neutral-Neutral Reactions Effective for the Carbon-Chain Growth of Cyanopolyynes and Polyactetylenes in Interstellar Space?", Astrophysical Journal 505, 278 (1998).
810. T. J. Van Huis, M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, "Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion", Collection of Czechoslovak Chemical Communications 63, 1107 (1998).
811. E. F. Valeev, H. M. Botee, and H. F. Schaefer, "Is F+3 Viable? A High Level Ab Initio Comparison of F+3 and Cl +3", J. Chem. Phys. 109, 1772 (1998).
812. S. S. Wesolowski, E. M. Johnson, M. L. Leininger, T. D. Crawford, and H. F. Schaefer, "Definitive Ab Initio Structure for the ~X 2A' H2PO Radical and Resolution of the P-O Stretching Mode Assignment", J. Chem. Phys. 109, 2694 (1998).
813. J. H. Jang, J. G. Lee, H. Lee, Y. Xie, and H. F. Schaefer, "Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(Co)5, Fe2(CO)9, and Fe3(CO)12", J. Phys. Chem. A 102, 5298 (1998).
814. Y. Yamaguchi, J. C. Rienstra-Kiracofe, J. C. Stephens, and H. F. Schaefer, "The Hydroxyethynyl Radical (CCOH): An Accessible Isomer of the Ketenyl Radical (HCCO)?", Chem. Phys. Lett. 291, 509 (1998).
815. T. M. Miller, J. V. Seeley, W. B. Knighton, R. F. Meads, A. A. Viggiano, R. A. Morris, J. M. Van Doren, J. Gu, and H. F. Schaefer, "Electron Attachment to PCl3 and POCl3, 296-552 K", J. Chem. Phys. 109, 578 (1998).
816. X. -W. Li, Y. Xie, J. Su, H. F. Schaefer, and G. H. Robinson, "Synthesis and Molecular Structure of (Mes2C6H3)B(Br)N(H)[(i-Pr2C6H3)] and an Ab Initio Examination of CH3BBr2 and CH3B(Br)NH2", Main Group Chemistry 2, 323 (1998).
818. R. A. King, W. D. Allen, B. Ma, and H. F. Schaefer, "The Fragmentation Surface of Triplet Ketene", Faraday Discuss. 110, 23 (1998).
819. Y. Xie and H. F. Schaefer, "The Molecular Structure and Infrared and Raman Spectra of SCCCS", J. Mol. Struct. 460, 117 (1999).
820. G. S. Tschumper, M. D. Kelty, and H. F. Schaefer, "Subtle Basis Set Effects on Hydrogen Bonded Systems", Mol. Phys. 96, 493 (1999).
821. S. T. Brown, T. J. Van Huis, B. C. Hoffman, and H. F. Schaefer, "Excited Electronic States of Carbon Disulfide", Mol. Phys. 96, 693 (1999).
822. C. Pak, Y. Xie, T. J. Van Huis, and H. F. Schaefer, "The Electron Affinities of the Bromine Fluorides, BrFn(n= 1 - 7)", J. Am. Chem. Soc. 120, 11115 (1998).
823. H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "NF5 - Viable or Not?", J. Am. Chem. Soc. 120, 11439 (1998).
824. B. C. Hoffman and H. F. Schaefer, "Mg+NO and Mg+ON: Potentially Important Ionospheric Species", Int. J. Mass Spectrometry Ion Proc. 185, 961 (1999).
825. T. D. Crawford, J. F. Stanton, J. C. Saeh, and H. F. Schaefer, "Structure and Energetics of Isomers of the Interstellar Molecule C5H", J. Am. Chem. Soc. 121, 1902 (1999).
826. J. C. Stephens, Y. Yamaguchi, and H. F. Schaefer, "The Adiabatic and Vertical Ionization Potentials of NH2 to the Three Lowest-Lying States of NH+2", J. Mol. Struct. 461, 41 (1999).
827. H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Tetradehydrobenzenes-Singlet-Triplet Energy Separations and Vibrational Frequencies", J. Am. Chem. Soc. 121, 2829 (1999).
828. M. B. Walsh, R. A. King, and H. F. Schaefer, "The Structures, Electron Affinities, and Energetic Stabilities of TiOn and TiOn (n=1-3)", J. Chem. Phys. 110, 5224 (1999).
829. N. R. Brinkmann, G. S. Tschumper, and H. F. Schaefer, "Electron Affinities of the Oxides of Aluminum, Silicon, Phosphorus, Sulfur, and Chlorine", J. Chem. Phys. 110, 6240 (1999).
830. T. D. Crawford and H. F. Schaefer, "An Introduction to Coupled Cluster Theory for Computational Chemists", Reviews in Computational Chemistry 14, 33 (1999).
831. S. Portmann, J. M. Galbraith, H. F. Schaefer, and H. P. Luthi, "Some New Structures of C28", Chem. Phys. Lett. 301, 98 (1999).
832. S. S. Wesolowski, J. M. Gonzales, P. R. Schleyer, and H. F. Schaefer, "3-Ethynylcyclopropene: A Highly Suspicious Crystal Structure", Chem. Comm. , 439 (1999).
833. B. C. Hoffman, Y. Yamaguchi, and H. F. Schaefer, "The X~ 1A1, a~ 3B1, and A~ 1B1 Electronic States of the Aluminum Dihydride Anion", J. Phys. Chem. A 103, 1886 (1999).
834. R. A. Morris, T. M. Miller, J. F. Paulson, A. A. Viggiano, M. T. Feldmann, R. A. King, and H. F. Schaefer, "Formation of CF3O in the Gas Phase", J. Chem. Phys. 110, 8436 (1999).
835. G. Tarczay, A. G. Csaszar, W. Klopper, V. Szalay, W. D. Allen, and H. F. Schaefer, "The Barrier to Linearity of Water", J. Chem. Phys. 110, 11971 (1999).
836. H. F. Bettinger, H. M. Sulzbach, P. R. Schleyer, and H. F. Schaefer, "Aza[10]annulene: The Next Higher Aromatic Analog of Pyridine", J. Org. Chem. 64, 3278 (1999).
837. S. T. Brown, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "A Systematic Application of Density Functional Theory to Some Carbon Containing Molecules and their Anions", J. Phys. Chem. A 103, 4056 (1999).
838. R. A. Provencal, J. B. Paul, K. Roth, C. Chapo, R. N. Casaes, R. J. Saykally, G. S. Tschumper, and H. F. Schaefer, "Infrared Cavity Ringdown Absorption Spectroscopy of Methanol Clusters: Single Donor Hydrogen Bonding", J. Chem. Phys. 110, 4258 (1999).
839. R. I. Kaiser, I. Hahndorf, L. C. L. Huang, Y. T. Lee, H. F. Bettinger, P. R. Schleyer, H. F. Schaefer, and P. R. Schreiner, "Crossed Beams Reaction of Atomic Carbon, C(3Pj), with d6-Benzene, C6D6 (X 1A1g): Observation of the Per-Deutero-1, 2- Didehydrocycloheptatrienyl Radical, C7D5(X 2B2)", J. Chem. Phys. 110, 6091 (1999).
840. T. J. Van Huis, S. S. Wesolowski, Y. Yamaguchi, and H. F. Schaefer, "Scratching the Surface of the Water Dication", J. Chem. Phys. 110, 11856 (1999).
841. S. T. Brown, Y. Yamaguchi, and H. F. Schaefer, "An Ab Initio Study on the Ground and First Excited Electronic States of Disilaketenyl Radical (HSiSiO)", J. Chem. Phys. 111, 227 (1999).
842. A. Y. Timoshkin, A. V. Suvorov, H. F. Bettinger, and H. F. Schaefer, "The Role of the Terminal Atoms in the Donor-Acceptor Complexes MX3-D (M=Al, Ga, In; X=F, Cl, Br, I; D=YH3, YX3, X-; Y=N, P, As),", J. Am. Chem. Soc. 121, 5687 (1999).
843. G. S. Tschumper, J. M. Gonzales, and H. F. Schaefer, "Assignment of the Infrared Spectra of the Methanol Trimer", J. Chem. Phys. 111, 3027 (1999).
844. Y. Xie, H. F. Schaefer, X.-Y. Fu, and R.-Z Liu, "The Infrared Spectrum of the NO Dimer Cation: Problems for Density Functional Theory and a Muddled Relationship to Experiment", J. Chem. Phys. 111, 2532 (1999).
845. I. S. Ignatyev and H. F. Schaefer, "Bromine Halides: The Neutral Molecules BrClFn (n = 1 - 5) and their Anions; Structures, Energetics, and Electron Affinities", J. Am. Chem. Soc. 121, 6904 (1999).
846. V. S. Mastryukov, M. Hofmann, and H. F. Schaefer, "Structure and Conformations of Cyclopentasilane, Si5H10", J. Phys. Chem. A 103, 5581 (1999).
847. H. F. Bettinger, J. C. Rienstra-Kiracofe, B. C. Hoffman, H. F. Schaefer, J. E. Baldwin, and P. R. Schleyer, "Structural Isomerization of Cyclopropane: A New Mechanism Through 1Propylidene", Chem. Comm. , 1515 (1999).
848. M. Hofmann and H. F. Schaefer, "The [C6H10].+ Hypersurface: The Parent Radical Cation Diels-Alder Reaction and Alternative Pathways", J. Am. Chem. Soc. 121, 6719 (1999).
849. N. Takagi, K. Fukuzawa, Y. Osamura, and H. F. Schaefer, "Ion-Molecule Reactions Producing HC3NH+ in Interstellar Space: Forbiddenness of the Reaction between Cyclic C3H+3 and the N Atom", Astrophys. J. 525, 791 (1999).
850. Q. Li, W. Xu, Y. Xie, and H. F. Schaefer, "The Electron Affinities of the Selenium Fluorides SeFn (n = 1 7)", J. Phys. Chem. A 103, 7496 (1999).
851. Q. Li, G. Li, W. Xu, Y. Xie, and H. F. Schaefer, "Structures, Thermochemistry, and Electron Affinities of the Germanium Fluorides, GeFn/GeFn- (n=1-5)", J. Chem. Phys. 111, 7945 (1999).
852. N. Balucani, O. Asvany, A. H. H. Chang, S. H. Lin, Y. T. Lee, R. I. Kaiser, H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Crossed Beam Reaction of Cyano Radicals with Hydrocarbon Molecules I: Dynamics of Cyanobenzene (C6H5CN; X 1A1) and Perdeutero Cyanobenzene (C6D5CN; X 1A1) Formation from Reaction of CN(X 2?+) with Benzene, C6H6(X 1A1g) and d6-Benzene, C6D6(X 1A1g)", J. Chem. Phys. 111, 7457 (1999).
853. N. Balucani, O. Asvany, A. H. H. Chang, S. H. Lin, Y. T. Lee, R. I. Kaiser, H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Crossed Beam Reaction of Cyano Radicals with Hydrocarbon Molecules II: Chemical Dynamics of 1,1-Cyanomethylallene (CNCH₃CCCH₂: X ¹A') Formation from Reaction of CN(X ²Σ⁺) with Dimethylacetylene", J. Chem. Phys. 111, 7472 (1999).
854. H. F. Bettinger, C. Pak, Y. Xie, P. R. Schleyer, and H. F. Schaefer, "The Thermodynamic Stabilities of Tricyclic Tetraene C12H12 Hydrocarbons", J. Chem. Soc. Perkin Trans 2 , 2377 (1999).
855. I. S. Ignatyev, H. F. Schaefer, R. B. King, and S. T. Brown, "Binuclear Homoleptic Nickel Carbonyls: Incorporation of Ni-Ni Single, Double, and Triple Bonds, Ni2(CO)x (x = 5, 6, 7)", J. Am. Chem. Soc. 122, 1989 (2000).
856. M. Hofmann and H. F. Schaefer, "Pathways for the Reaction of the Butadiene Radical Cation [C4H6]+ with Ethylene", J. Phys. Chem. A 103, 8895 (1999).
857. R. A. King, T. D. Crawford, J. F. Stanton, and H. F. Schaefer, "Conformations of [10]Annulene: More Bad News for Density Functional Theory", J. Am. Chem. Soc. 121, 10788 (1999).
858. N. A. Richardson, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "Examining Trends in the Tetravalent Character of Group 14 Elements (C, Si, Ge, Sn, Pb) with Acids and Hydroperoxides", J. Am. Chem. Soc. 121, 10813 (1999).
859. Y. Yamaguchi, B. C. Hoffman, J. C. Stephens, and H. F. Schaefer, "The Three Lowest-Lying Electronic States of NH2", J. Phys. Chem. A 103, 7701 (1999).
860. P. R. Bunker, O. Bludsky, P. Jensen, S. S. Wesolowski, T. J. Van Huis, Y. Yamaguchi, and H. F. Schaefer, "The H2O2+ Ground State Potential Energy Surface", J. Mol. Spec. 198, 371 (1999).
861. K. Aarset, A. G. Csaszar, E. L. Sibert, W. D. Allen, H. F. Schaefer, W. Klopper, and J. Noga, "Anharmonic Force Field, Vibrational Energies, and Barrier to Inversion of SiH-3", J. Chem. Phys. 112, 4053 (2000).
862. J. C. Rienstra-Kiracofe, G. B. Ellison, B. C. Hoffman, and H. F. Schaefer, "The Electron Affinities of C3O and C4O", J. Phys. Chem. A 104, 2273 (2000).
863. Y. Yamaguchi, N. D. K. Petraco, S. T. Brown, and H. F. Schaefer, "The 1-Silaketenyl Radical (HSiCO): Ground and First Excited Electronic States", J. Chem. Phys. 112, 2168 (2000).
864. N. D. K. Petraco, S. T. Brown, Y. Yamaguchi, and H. F. Schaefer, "The Silaketenylidene (SiCO) Molecule: Characterization of the X~ 3? and A~ 3? States", J. Chem. Phys. 112, 3201 (2000).
865. R. A. King, W. D. Allen, and H. F. Schaefer, "On Apparent Quantized Transition-State Thresholds in the Photofragmentation of Acetaldehyde", J. Chem. Phys. 112, 5585 (2000).
866. Y. Xie, H. F. Schaefer, and G. H. Robinson, "The Gallium-Gallium Triple Bond in a Realistic Model. A Density Functional Theory Study of Na2[(C6H5)2 C6H3 Ga Ga C6H3 (C6H5)2]", Chem. Phys. Lett. 317, 174 (2000).
867. N. D. K. Petraco, S. S. Wesolowski, M. L. Leininger, and H. F. Schaefer, "Coupled Cluster Studies of the Hyperfine Splitting Constants of the Thioformyl Radical", J. Chem. Phys. 112, 6245 (2000).
868. N. A. Richardson, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "An Examination of the Stabilities of Group 14 (C,Si,Ge,Sn,Pb) Congeners of Dihydroxycarbene and Dioxirane; Comparison to Formic Acid and Hydroperoxycarbene Congeners", Inorg. Chem. 38, 6271 (1999).
869. R. A. Provencal, R. N. Casaes, K. Roth, J. B. Paul, C. N. Chapo, R. J. Saykally, G. Tschumper, and H. F. Schaefer, "Hydrogen Bonding in Alcohol Clusters: A Comparative Study by Infrared Cavity Ringdown Laser Absorption Spectroscopy", J. Phys. Chem. A 104, 1423 (2000).
870. R. I. Kaiser, O. Asvany, Y. T. Lee, H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Crossed Beam Reaction of Phenyl Radicals with Unsaturated Hydrocarbon Molecules. I. Chemical Dynamics of Phenylmethylacetylene (C6H5CCCH3; X 1A') Formation from Reaction of C6H5 (X 2A1) with Methylacetylene, CH3CCH (X1A1)", J. Chem. Phys. 112, 4994 (2000).
871. S. T. Brown, Y. Yamaguchi, and H. F. Schaefer, "The X~ 3? and A~ 3? Electronic States of Ketenylidene (CCO): Analysis of the Renner-Teller Effect in the Upper State", J. Phys. Chem. A 104, 3603 (2000).
872. M. Hofmann, D. Scheschkewitz, A. Ghaffari, G. Geiseler, W. Massa, H. F. Schaefer, and A. Berndt, "Two Electron Aromatics with Classical and Non-Classical Homobridges", J. Molecular Modeling 6, 257 (2000).
873. X.-W. Li, P. Wei, B. C. Beck, Y. Xie, H. F. Schaefer, J. Su, and G. H. Robinson, "Synthesis and Molecular Structure of an Unusual GaGaGa Linked Organometallic", Chem. Comm. , 453 (2000).
874. Y. Xie, H. F. Schaefer, Y. Wang, X.-Y. Fu, and R.-Z Liu, "Electron Affinities of the Bromine Oxides BrOn, n = 1 - 4", Mol. Phys. 98, 879 (2000).
875. D. Scheschkewitz, A. Ghaffari, P. Amseis, M. Unverzagt, G. Subramanian, M. Hofmann, P. R. Schleyer, H. F. Schaefer, G. Geiseler, W. Massa, and A. Berndt, "Bishomoaromatic 1,2,4-Triboracyclopentane Dianions: Strong Three-Center/Two-Electron Bonds Among Three Boron Atoms", Angewandte Chem. Int. Ed. Engl. 39, 1272 (2000).
876. C. J. Barden, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "Homonuclear 3d Transition-Metal Diatomics: A Systematic Density Functional Theory Study", J. Chem. Phys. 113, 690 (2000).
877. A. Wittkopp, M. Prall, P. R. Schreiner, and H. F. Schaefer, "Is SH4, the Simplest 10 S-4 Sulfurane, Isolable?", Phys. Chem. Chem. Phys. 2, 2239 (2000).
878. C. J. Barden and H. F. Schaefer, "The Singlet-Triplet Separation in Dichlorocarbene: A Surprising Difference between Theory and Experiment", J. Chem. Phys. 112, 6515 (2000).
879. Y. Yamaguchi, S. T. Brown, N. D. K. Petraco, and H. F. Schaefer, "The 2-Silaketenyl Radical (HCSiO): Ground and First Excited Electronic States", J. Mol. Struct. 556, 293 (2000).
880. M. L. Leininger, W. D. Allen, H. F. Schaefer, and C. D. Sherrill, "Is Møller-Plesset Perturbation Theory a Convergent Ab Initio Method?", J. Chem. Phys. 112, 9213 (2000).
881. B. K. Decker, N. G. Adams, L. M. Babcock, T. D. Crawford, and H. F. Schaefer, "Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]+ System. The Proton Affinity of HSO", J. Phys. Chem. A 104, 4636 (2000).
882. Y. Xie and H. F. Schaefer, "The Puzzling Infrared Spectra of the Nitric Oxide Dimer Radical Cation: A Systematic Application of Brueckner Methods", Mol. Phys. 98, 955 (2000).
883. S. S. Wesolowski, E. F. Valeev, R. A. King, V. Baranovski, and H. F. Schaefer, "The Not-So-Peculiar Case of Calcium Oxide: A Weakness in Atomic Natural Orbital Basis Sets for Calcium", Mol. Phys. 98, 1227 (2000).
884. J. M. Gonzales, R. A. King, and H. F. Schaefer, "Analyses of the ScO- and ScO-2 Photoelectron Spectra,", J. Chem. Phys. 113, 567 (2000).
885. S. S. Wesolowski, R. A. King, H. F. Schaefer, and M. A. Duncan, "Coupled Cluster Electronic Spectra for the Ca+-Acetylene ? Complex and Comparisons to its Alkaline Earth Analogs", J. Chem. Phys. 113, 701 (2000).
887. H. F. Bettinger, P. R. Schleyer, P. R. Schreiner, H. F. Schaefer, R. I. Kaiser, and Y. T. Lee, "The Reaction of Benzene with Ground State Carbon Atom, C(3Pj)", J. Chem. Phys. 113, 4250 (2000).
888. N. D. K. Petraco, S. T. Brown, Y. Yamaguchi, and H. F. Schaefer, "The 2-Silaketenylidene (CSiO) Radical: Electronic Structure of the X~ 3?- and ~A 3? States", J. Phys. Chem. A 104, 10165 (2000).
890. Y. Xie, H. F. Schaefer, and R. B. King, "Binuclear Homoleptic Iron Carbonyls: Incorporation of Formal Iron-Iron Single, Double, Triple, and Quadruple Bonds, Fe2(CO)x, (x=9, 8, 7, 6)", J. Am. Chem. Soc. 122, 8746 (2000).
891. E. F. Valeev and H. F. Schaefer, "Evaluation of Two-Electron Integrals for Explicit r12 Theories", J. Chem. Phys. 113, 3990 (2000).
892. S.-J. Kim and H. F. Schaefer, "Dimethyldioxirane, Carbonyl Oxide, and the Transition State Connecting Them: Electronic Structures, Relative Energies, and Vibrational Frequencies", J. Phys. Chem. A 104, 7892 (2000).
893. J. C. Rienstra-Kiracofe, W. D. Allen, and H. F. Schaefer, "The C2H5+O2 Reaction Mechanism: High-Level Ab Initio Characterizations", J. Phys. Chem. A 104, 9823 (2000).
895. C. Pak, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "Electron Affinities of Silicon Hydrides: SiHn (n =0-4) and Si2Hn(n=0-6)", J. Phys. Chem. A 104, 11232 (2000).
896. M. Hofmann and H. F. Schaefer, "Structure and Reactivity of the Vinylcyclopropane Radical Cation", J. Mol. Struct. 599, 95 (2001).
897. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "A Theoretical Approach to the Single-Source Precursor Concept: Quantum Chemical Modeling of Gas Phase Reactions", J. Crystal Growth 222, 170 (2001).
898. R. I. Kaiser, C. C. Chiong, O. Asvany, Y. T. Lee, F. Stahl, P. R. Schleyer, and H. F. Schaefer, "Chemical Dynamics of d1-Methyldiacetylene (CH3CCCCD; X1A'1) and d1-Ethynylallene (H2CCCH(C2D); X 1A') Formation from Reaction of C2D(X 2?+) with Methylacetylene, CH3CCH (X 1A'1)", J. Chem. Phys. 114, 3488 (2001).
899. R. A. King, H. P. Luthi, H. F. Schaefer, F. Glarner, and U. Burger, "The Photohydration of N-Alkylpyridinium Salts, Interplay between Theory and Experiment", Chem. Eur. J. 7, 1734 (2001).
900. F. Stahl, P. R. Schleyer, H. F. Bettinger, R. I. Kaiser, Y. T. Lee, and H. F. Schaefer, "Reaction of the Ethynyl Radical, C2H, with Methylacetylene, CH3CCH, Under Single Collision Conditions: Implications for Astrochemistry", J. Chem. Phys. 114, 3476 (2001).
901. C. J. Barden and H. F. Schaefer, "Quantum Chemistry in the Twenty-First Century", Pure and Appl. Chem. 72, 1405 (2000).
902. N. R. Brinkman, S. S. Wesolowski, and H. F. Schaefer, "Coupled-Cluster Characterization of the Ground and Excited States of the CH2N and CH2P Radicals", J. Chem. Phys. 114, 3055 (2001).
903. J. P. Kenny, R. B. King, and H. F. Schaefer, "Cobalt-Cobalt Multiple Bonds in Homoleptic Carbonyls? Co2(CO)x (x=8,7,6,5) Structures, Energetics, and Vibrational Spectra", Inoganic Chem. 40, 900 (2001).
904. J. C. Rienstra-Kiracofe, C. J. Barden, S. T. Brown, and H. F. Schaefer, "On the Electron Affinities of Polycyclic Aromatic Hydrocarbons", J. Phys. Chem. A 105, 524 (2001).
905. L. Sari, J. M. Gonzales, Y. Yamaguchi, and H. F. Schaefer, "The X~ 2? and A~ 2?+ Electronic States of the HCSi Radical: Characterization of the Renner-Teller Effect in the Ground State", J. Chem. Phys. 114, 4472 (2001).
906. E. F. Valeev, A. G. Csaszar, W. D. Allen, and H. F. Schaefer, "MP2 Limit for the Barrier to Linearity of Water", J. Chem. Phys. 114, 2875 (2001).
907. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. I. Thermodynamics of Elimination Reactions", J. Phys. Chem. A 105, 3240 (2001).
908. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "DFT Modeling of Chemical Vapor Deposition of GaN from Oganogallium Precursors. II. Structures of the Oligomers and Thermodynamics of the Association Processes", J. Phys. Chem. A 105, 3249 (2001).
909. N. R. Brinkman, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "Electron Affinities of Cyano-Substituted Ethylenes", Mol. Phys. 99, 663 (2001).
910. E. F. Valeev, W. D. Allen, H. F. Schaefer, A. G. Csaszar, and A. L. L. East, "Interlocking Triplet Electronic States of Isocyanic Acid: Sources of Nonadiabatic Photofragmentation Dynamics", J. Phys. Chem. A 105, 2716 (2001).
911. I. S. Ignatyev, H. F. Schaefer, and P. R. Schleyer, "Triplet States of Carbenium and Silylium Cations", Chem. Phys. Lett. 337, 158 (2001).
912. Q. Li, G. Li, W. Xu, Y. Xie, and H. F. Schaefer, "Structures, Thermochemistry, and Electron Affinities of the Disilicon Fluorides, Si2Fn/Si2F-n (n = 1 - 6)", Mol. Phys. 99, 1053 (2001).
913. H. L. Woodcock, D. Moran, P. R. Schleyer, and H. F. Schaefer, "The Almost Bottleable Triplet Carbene: 2,6-dibromo-4-tert-butyl-2',6'-bistrifluoromethyl-4'-isopropyldiphenylcarbene", J. Am. Chem. Soc. 123, 4331 (2001).
914. S. S. Wesolowski, M. L. Leininger, P. S. Pentchev, and H. F. Schaefer, "The Electron Affinities of the DNA and RNA Bases", J. Am. Chem. Soc. 123, 4023 (2001).
915. K. W. Sattelmeyer, H. F. Schaefer, and J. F. Stanton, "The Equilibrium Structure of the Ammonium Radical Rydberg Ground State", J. Chem. Phys. 114, 9863 (2001).
916. H. L. Woodcock, S. S. Wesolowski, Y. Yamaguchi, and H. F. Schaefer, "A Systematic Study of the X~ 2B1, A~ 2A1, and B~ 2B2 States of the Neutral Radical PH2", J. Phys. Chem. A 105, 5037 (2001).
917. M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, "Systematic Study of Diagonalization Methods for Configuration Interaction Matrices", J. Comp. Chem. 22, 1574 (2001).
918. H. F. Schaefer, "Computers and Molecular Quantum Mechanics: 1965-2001, A Personal Perspective", J. Mol. Struct. 573, 129 (2001).
919. I. S. Ignatyev and H. F. Schaefer, "The Role of Hexacoordinated Silicon Intermediates in the Hydrolysis and Racemization Reactions of Silyl Halides", Organometallics 20, 3113 (2001).
920. C. Pak, S. S. Wesolowski, J. C. Rienstra-Kiracofe, Y. Yamaguchi, and H. F. Schaefer, "What is the True Electronic Ground State of the Disilaethynyl Radical (SiSiH): 2B1 or 2A1?", J. Chem. Phys. 115, 2157 (2001).
921. I. Ignatyev and H. F. Schaefer, "Stable Hexacoordinated Neutral Complexes Between Silyl Halides and Two Water or Two Ammonia Molecules: SiX4Y2(X=H, F, Cl; Y=H2O, NH3)", J. Phys. Chem. A 105, 7665 (2001).
923. J. P. Kenny, K. M. Krueger, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "C5H4: Pyramidane and Its Low Lying Isomers", J. Phys. Chem. A 105, 7745 (2001).
924. L. Sari, Y. Yamaguchi, and H. F. Schaefer, "Coupled Cluster Study of the X~ 2? and Ã 2?+ Electronic States of the HCGe Radical: Renner-Teller Splitting and the Effects of Relativistic Corrections", J. Chem. Phys. 115, 5934 (2001).
925. Q. Li, G. Li, W. Xu, Y. Xie, and H. F. Schaefer, "Molecules for Materials: Structures, Thermochemistry, and Electron Affinities of the Digermanium Fluorides, Ge2Fn/Ge2F-n (n= 1-6)", Phys. Chem. Chem. Phys. 3, 179 (2002).
926. B. G. Rocque, J. M. Gonzales, and H. F. Schaefer, "An Analysis of the Conformers of 1,5-Hexadiene", Mol. Phys. 100, 441 (2002).
927. G. S. Tschumper, M. Quack, M. L. Leininger, B. C. Hoffman, E. F. Valeev, and H. F. Schaefer, "Anchoring the Water Dimer Potential Energy Surface with Explicity Correlated Computations and Focal Point Analyses", J. Chem. Phys. 116, 690 (2002).
928. Q. Li, Y. Liu, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Homoleptic Copper Carbonyls Cu2(CO)x (x=1 -6): Remarkable Structures Contrasting Metal-Metal Multiple Bonding with Low-Dimensional Copper Bonding Manifolds", Inorg. Chem. 40, 5842 (2001).
929. H. F. Schaefer and R. B. King, "Unsaturated Binuclear Homoleptic Metal Carbonyls M2(CO)x (M=Fe, Co, Ni; x=5, 6, 7, 8): Are Multiple Bonds Between Transition Metals Possible for These Molecules?", Pure and Appl. Chem. 73, 1059 (2001).
930. S. S. Wesolowski, N. R. Brinkmann, E. F. Valeev, H. F. Schaefer, M. P. Repasky, and W. L. Jorgensen, "Three vs. Four Coordinate Phosphorus in the Gas Phase and in Solution: Treacherous Relative Energies for Phosphine Oxide and Phosphinous Acid", J. Chem. Phys. 116, 112 (2002).
931. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "Ring, Chain, and Cluster Compounds in the Cl-Ga-N-H System", Inorg. Chem. 41, 738 (2002).
932. R. I. Kaiser, T. N. Le, T. L. Nguyen, A. M. Mebel, N. Balucani, Y. T. Lee, F. Stahl, P. R. Schleyer, and H. F. Schaefer, "A Combined Crossed Molecular Beam and Ab Initio Investigation of C2 and C3 Elementary Reactions with Unsaturated Hydrocarbons Pathways to Hydrogen Deficient Radicals in Combustion Flames", Faraday Discuss. 119, 51 (2001).
933. I. Hahndorf, Y. T. Lee, R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. R. Schreiner, P. R. Schleyer, W. D. Allen, and H. F. Schaefer, "A Combined Crossed Beam, Ab Initio, and Rice-Ramsperger-Kassel-Marcus Investigation of the Reaction of Carbon Atoms C(3Pj) with Benzene, C6H6 (X 1A1g) and d6-Benzene, C6D6(X 1A1g)", J. Chem. Phys. 116, 3248 (2002).
934. J. C. Rienstra-Kiracofe, G. S. Tschumper, H. F. Schaefer, S. Nandi, and G. B. Ellison, "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations", Chem. Rev. 102, 231 (2002).
935. J. M. Gonzales, R. S. Cox, S. T. Brown, W. D. Allen, and H. F. Schaefer, "Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X=F, Cl, CN, OH, SH, NH2, PH2)", J. Phys. Chem. A 105, 11327 (2001).
936. N. A. Richardson, Y. Xie, R. B. King, and H. F. Schaefer, "The Flat Potential Energy Surface of the Saturated Binuclear Homoleptic Chromium Carbonyl: Cr2(CO)11 with One, Two and Three Bridging Carbonyls. Comparison with the Well Known HCr2(CO)-10 Species and the Unobserved H2Cr2(CO)9", J. Phys. Chem. A 105, 11134 (2001).
937. P. Jensen, S. S. Wesolowski, N. R. Brinkmann, N. A. Richardson, Y. Yamaguchi, H. F. Schaefer, and P. R. Bunker, "A Theoretical Study of ~a 4A2 CH+2", J. Mol. Spec. 211, 254 (2002).
938. N. H. Martin, J. D. Brown, K. H. Nance, H. F. Schaefer, P. R. Schleyer, Z.-X. Wang, and H. Lee Woodcock, "Analysis of the Origin of Through-Space Proton NMR Deshielding by Selected Organic Functional Groups", Organic Letters 3, 3823 (2001).
939. N. R. Brinkmann, N. A. Richardson, S. S. Wesolowski, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the X~ 2A1 and a~ 4A2 Electronic States of CH+2", Chem. Phys. Lett. 352, 505 (2002).
940. N. R. Brinkmann, H. F. Schaefer, C. T. Sanderson, and C. Kutal, "Can the Radical Anion of Alkyl-2-Cyanoacrylates Initiate Anionic Polymerization of these Instant Adhesive Monomers?", J. Phys. Chem. A 106, 847 (2002).
941. B. Galabov, Y. Yamaguchi, R. B. Remington, and H. F. Schaefer, "High Level Ab Initio Quantum Mechanical Predictions of Infrared Intensities", J. Phys. Chem. A 106, 819 (2002).
942. L. Vereecken, J. Peeters, H. F. Bettinger, R. I. Kaiser, P. R. Schleyer, and H. F. Schaefer, "Reaction of Phenyl Radicals with Propyne", J. Am. Chem. Soc. 124, 2781 (2002).
943. S. T. Brown, N. D. K. Petraco, Y. Yamaguchi, and H. F. Schaefer, "~X 3?- and ~A 3? Electronic States of Linear Disilaketenylidene (SiSiO): Analysis of the Renner Effect in the ~A 3? State. Comparison with the Analogous Multiple Bonded Systems SiCO, CSiO, and CCO", Polyhedron 21, 599 (2002).
944. L. Horny, N. D. K. Petraco, C. Pak, and H. F. Schaefer, "What Is the Nature of Polyacetylene Neutral and Anionic Chains HC2nH and HC2nH- (n=6-12) That Have Been Recently Observed in Neon Matrices?", J. Am. Chem. Soc. 124, 5861 (2002).
945. M. R. Hoffmann, C. D. Sherrill, M. L. Leininger, and H. F. Schaefer, "Optimization of MCSCF Excited States Using Directions of Negative Curavature", Chem. Phys. Lett. 355, 183 (2002).
946. D. Moran, F. Stahl, E. D. Jemmis, H. F. Schaefer, and P. R. Schleyer, "Structures, Stabilities and Ionization Potentials of Dodecahedrane Endohedral Complexes", J. Phys. Chem. A 106, 5144 (2002).
947. B. Galabov, J. P. Kenny, H. F. Schaefer, and J. R. Durig, "Conformational Stability of 3-Fluoropropene: A Challenging Problem for Both Theory and Experiment", J. Phys. Chem. A 106, 3625 (2002).
948. R. I. Kaiser, F. Stahl, P. R. Schleyer, and H. F. Schaefer, "Atomic and Molecular Hydrogen Elimination in the Crossed Beam Reaction of d1-Ethynyl Radicals C2D(X 2?+) with Acetylene, C2H2(X 1?+g): Dynamics of d1-Diacetylene (HCCCCD) and d1-Butadiynyl (DCCCC) Formation", Phys. Chem. Chem. Phys. 4, 2950 (2002).
949. N. D. K. Petraco, W. D. Allen, and H. F. Schaefer, "The Fragmentation Path for Hydrogen Dissociation from Methoxy Radical", J. Chem. Phys. 116, 10229 (2002).
950. F. Stahl, P. R. Schleyer, H. F. Schaefer, and R. I. Kaiser, "The Reactions of Ethynyl Radicals as a Source of C4 and C5 Hydrocarbons in Titans Atmosphere", Planetary and Space Science 50, 685 (2002).
951. K. W. Sattelmeyer, H. F. Schaefer, and J. F. Stanton, "The Global Minimum Structure of SiC3: The Controversy Continues", J. Chem. Phys. 116, 9151 (2002).
953. A. Y. Timoshkin, E. I. Davydova, T. N. Sevastianova, A. V. Suvorov, and H. F. Schaefer, "Relationship Between the Energy of the Donor-Acceptor Bond and the Reorganization Energy in Molecular Complexes", Int. J. Quantum Chem. 88, 436 (2002).
954. Q. Li, R. Lu, Y. Xie, and H. F. Schaefer, "Molecules for Materials: Germanium Hydride Radicals and Anions. Molecular Structures, Electron Affinities, and Thermochemistry of GeHn/GeH-n (n = 0 - 4) and Ge2Hn/Ge2H-n (n = 0 - 6)", J. Comp. Chem. 23, 1642 (2002).
955. C. Pak, Y. Xie, and H. F. Schaefer, "Electron Affinities of the Dibromine Oxides", Mol. Phys. 101, 211 (2003).
956. N. A. Richardson, S. S. Wesolowski, and H. F. Schaefer, "Electron Affinity of the Guanine-Cytosine Base Pair and Neutral-Anion Structural Perturbations", J. Am. Chem. Soc. 124, 10163 (2002).
957. C. J. Barden, P. Charbonneau, and H. F. Schaefer, "Group 13 - Group 16 Heterocubanes [RM(µ3-E)]4 (R = H, CH3; M = Al, Ga, In; E = O, S, Se, Te) and Group 13 Cubanes [RM(µ3-M)]4 (R = F, Cl, CH3, NO2; M = Al, Ga, In): A Structural Study", Organometallics 21, 3605 (2002).
958. F. Stahl, P. R. Schleyer, H. Jiao, H. F. Schaefer, K. H. Cheu, and N. L. Allinger, "The Resurrection of Neutral Tris-Homoaromaticity", J. Org. Chem. 67, 6599 (2002).
959. A. Y. Timoshkin and H. F. Schaefer, "From 'Parasitic' Association Toward the Stoichiometry Controlled Gas Phase Synthesis of Nanoparticles: A Theoretically Driven Challenge for Experimentalists", The Chemical Record 2, 319 (2002).
960. M. S. Schuurman, C. Pak, and H. F. Schaefer, "What to Do About Unpaired Electrons? A Hydrocarbon Hexaradical with Three Closs Diradicals Linked by 1,3,5 - Trimethylbenzene as Ferromagnetic Coupler, with Comparison to Successively Ring-Closed Structures", J. Chem. Phys. 117, 7147 (2002).
961. Q. Li, J. F. Zhao, Y. Xie, and H. F. Schaefer, "Electron Affinities, Molecular Structures, and Thermochemistry of the Fluorine, Chlorine, and Bromine Substituted Methyl Radicals", Mol. Phys. 100, 3615 (2002).
962. K. W. Sattelmeyer and H. F. Schaefer, "The v5 Vibrational Frequency of the Vinyl Radical: Conflict Between Theory and Experiment", J. Chem. Phys. 117, 7914 (2002).
963. N. D. K. Petraco, L. Horny, I. Hubac, and H. F. Schaefer, "Brillouin-Wigner Coupled Cluster Theory. Fock Space Approach", J. Chem. Phys. 117, 9580 (2002).
964. Y. Xie, W. Wang, K. Fan, and H. F. Schaefer, "The Ring Structure of the NO Dimer Radical Cation: A Possible New Assignment of the Mysterious IR Absorption at 1424 cm-1", J. Chem. Phys. 117, 9727 (2002).
965. Z.-F. Xu, Y. Xie, W.-L. Feng, and H. F. Schaefer, "Systematic Investigation of Electronic and Molecular Structures of the First Transition Metal Series Metallocenes M(C5H5)2, (M=V, Cr, Mn, Fe, Co, and Ni)", J. Phys. Chem. A 107, 2716 (2003).
966. Y. Xie and H. F. Schaefer, "The Characterization of Metal-Metal Bonds in Binuclear Homoleptic Transition Metal Carbonyls. The Compliance Matrix", Z. Phys. Chem. 217, 189 (2003).
967. H. L. Woodcock, M. Hodoscek, P. Sherwood, Y. S. Lee, H. F. Schaefer, and B. R. Brooks, "Exploring the QM/MM Replica Path Method: A Pathway Optimization of the Chrorismate to Prephenate Claisen Rearrangement Catalyzed by Chrorismate Mutase", Theoretical Chemistry Accounts 109, 140 (2003).
968. L. Sari, K. A. Peterson, Y. Yamaguchi, and H. F. Schaefer, "An L-Shaped Equilibrium Geometry for Germanium Dicarbide (GeC2)? Interesting Effects of Zero-Point Vibration, Scalar Relativity, and Core-Valence Correlation", J. Chem. Phys. 117, 10008 (2002).
969. S. Lu, W. Xe, Q. Li, Y. Xie, and H. F. Schaefer, "Molecular Structures and Electron Affinities for the Chlorine Oxides ClOO, ClOOO, and ClO3(C3v)", J. Phys. Chem. A 106, 12324 (2002).
970. L. Horny, N. D. K. Petraco, and H. F. Schaefer, "Odd Carbon Long Linear Chains HC2n+1H (n = 4 -11): Properties of the Neutrals and Radical Anions", J. Am. Chem. Soc. 124, 14716 (2002).
972. G. Gregoire, N. R. Brinkmann, D. van Heijnsbergen, H. F. Schaefer, and M. A. Duncan, "Infrared Photodissociation Spectroscopy of Mg+(CO2)n and Mg+(CO2)n Ar Clusters", J. Phys. Chem. A 107, 218 (2003).
973. W. Xu, G. Li, G. Yu, Y. Zhao, Q. Li, and H. F. Schaefer, "The Arsenic Fluorides AsFn (n = 1 - 6) and their Anions: Structures, Thermochemistry, and Electron Affinities", J. Phys. Chem. A 107, 258 (2003).
974. J. M. Gonzales, C. J. Barden, S. T. Brown, P. R. Schleyer, and H. F. Schaefer, "Cyclopentadiene Annulated Polycyclic Aromatic Hydrocarbons: Investigations of Electron Affinities", J. Am. Chem. Soc. 125, 1064 (2003).
975. Y. Yamaguchi, L. Sari, S. S. Wesolowski, K. W. Sattelmeyer, and H. F. Schaefer, "Characterization of the X~ 1?+, a~ 3?, and A~ 1? Electronic States of BBO", Mol. Phys. 101, 1273 (2003).
976. Y. Xie, H. F. Schaefer, and F. A. Cotton, "The Radical Anions and the Electron Affinities of Perfluorinated Benzene, Naphthalene, and Anthracene", Chem. Comm. , 102 (2003).
977. H. L. Woodcock, H. F. Schaefer, and P. R. Schreiner, "The Problematic Energy Differences Between Cumulenes and Poly-ynes: Does this Point to a Systematic Improvement of Density Functional Theory?", J. Phys. Chem. A 106, 11923 (2002).
978. N. A. Richardson, S S. Wesolowski, and H. F. Schaefer, "The Adenine-Thymine Base Pair Radical Anion: Adding an Electron Results in Major Structural Changes", J. Phys. Chem. B 107, 848 (2003).
979. S. Ilieva, B. Galabov, D. G. Musaev, K. Morokuma, and H. F. Schaefer, "Computational Study of the Aminolysis of Esters. The Reaction of Methylformate with Ammonia", J. Org. Chem. 68, 1496 (2003).
980. J. P. Kenny, W. D. Allen, and H. F. Schaefer, "Complete Basis Set Limit Studies of Conventional and R12 Correlation Methods: The Silicon Dicarbide (SiC₂) Barrier to Linearity", J. Chem. Phys. 118, 7353 (2003).
981. S. Li, N. A. Richardson, Y. Xie, R. B. King, and H. F. Schaefer, "The Rule Breaking Cr₂(CO)₁₀. A 17 Electron System or a Cr=Cr Double Bond?", Faraday Discuss. 124, 315 (2003).
982. A. A. Fokin, P. R. Schreiner, S. I. Kozhushkov, K. Sattelmeyer, H. F. Schaefer, and A. de Meijere, "Delocalization in Sigma Radical Cations: The Intriguing Structures of Ionized [n] Rotanes", Organic Letters 5, 697 (2003).
983. C. Pak, L. Sari, J. C. Rienstra-Kiracofe, S. S. Wesolowski, L. Horny, Y. Yamaguchi, and H. F. Schaefer, "Theoretical Characterization of the Disilaethynyl Anion (Si₂H^-)", J. Chem. Phys. 118, 7256 (2003).
984. E. F. Valeev, W. D. Allen, R. Hernandez, C. D. Sherrill, and H. F. Schaefer, "On the Accuracy of Atomic Orbital Expansion Methods: Explicit Effects of k Functions on Atomic and Molecular Energies", J. Chem. Phys. 118, 8594 (2003).
985. D. Moran, K. Sukcharoenhphon, R. Puchta, H. F. Schaefer, P. R. Schleyer, and C. D. Hoff, "The 2-Pyridinethiol/2-Pyridinethione Tautomeric Equilibrium. A Comparative Experimental and Computational Study", J. Org. Chem. 67, 9061 (2002).
986. R. Guo, K. Balasubramanian, and H. F. Schafer, "The Treacherous Potential Energy Hypersurface of AgSiO", J. Chem. Phys. 118, 10623 (2003).
987. J. M. Gonzales, C. Pak, R. S. Cox, W. D. Allen, and H. F. Schaefer, "Definitive ab Initio Studies of Model S_N2 Reactions CH₃X + F^- (X = F, Cl, CN, OH, SH, NH₂, PH₂)", Chem. Eur. J. 9, 2173 (2003).
988. D. Moran, F. Stahl, H. F. Bettinger, H. F. Schaefer, and P. R. Scheleyer, "Toward Graphite: Magnetic Properties of Large Polybenzenoid Hydrocarbons", J. Am. Chem. Soc. 125, 6746 (2003).
989. B. Papas, S. Wang, N. DeYonker, and H. F. Schaefer, "The Naphthalenyl, Anthracenyl, Tetracenyl, and Pentacenyl Radicals, and their Anions", J. Phys. Chem. A 107, 6311 (2003).
990. A. Y. Timoshkin and H. F. Schaefer, "Fascinating Transformations of Donor-Acceptor Complexes of Group 13 Metal (Al, Ga, In) Derivatives with Nitriles and Isonitriles: From Monomeric Cyanides to Rings and Cages", J. Am. Chem. Soc. 125, 9998 (2003).
991. R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Elementary Reactions of the Phenyl Radical, C₆H₅, with C₃H₄ Isomers, and of Benzene, C₆H₆, with Atomic Carbon in Extraterrestrial Environments", Astronomy and Astrophysics 406, 385 (2003).
993. Y. Xie, J. H. Jang, R. B. King, and H. F. Schaefer, "Binuclear Homoleptic Manganese Carbonyls: Mn₂(CO)_x, (x = 10,9,8,7)", Inorg. Chem. 42, 5219 (2003).
994. L. Sari, M. C. McCarthy, H. F. Schaefer, and P. Thaddeus, "Mono- and Di-Bridged Isomers of Si₂H₃ and Si₂H₄: the True Ground State Global Minima. Theory and Experiment in Concert", J. Am. Chem. Soc. 125, 11409 (2003).
995. J. Larkin, D. Moran, and H. F. Schaefer, "Molecular Structures and Energetics of the Neutral Aluminum-Trimethylaluminum Complex: An Al-Al Global Minimum?", Chem. Phys. Lett. 378, 65 (2003).
996. K. Sattelmeyer, H. F. Schaefer, and J. F. Stanton, "Use of 2h and 3h-p- like Coupled-Cluster Tamm-Dancoff Approaches for the Equilibrium Properties of Ozone", Chem. Phys. Lett. 378, 42 (2003).
997. R. S. Walters, N. R. Brinkmann, H. F. Schaefer, and M. A. Duncan, "Infrared Spectroscopy of Mass-Selected Al⁺(CO₂)_n and Al⁺(CO₂)_n Ar Clusters", J. Phys. Chem. A 107, 7396 (2003).
998. L. Sari, Y. Yamaguchi, and H. F. Schaefer, "The ³Σ^� and ³Π States of GeC and GeSi: The Problematic Dissociation Energy of GeC", J. Chem. Phys. 119, 8266 (2003).
999. G. Yan, N. R. Brinkmann, and H. F. Schaefer, "Energetics and Structures of Adamantane and the 1-and 2-Adamantyl Radicals, Cations, and Anions", J. Phys. Chem. A 107, 9479 (2003).
1000. D. Moran, H. L. Woodcock, Z. Chen, H. F. Schaefer, and P. R. Schleyer, "On the Viability of Small Endohedral Hydrocarbon Cage Complexes: X@C4H4, X@C8H8, X@C8H4, X@C10H16, X@C12H12, and X@C16H16", J. Am. Chem. Soc. 125, 11442 (2003).
1001. N. R. Brinkmann and H. F. Schaefer, "The SF-6 Enigma for Density Functional Theory: Is the KMLYP Functional a Reasonable Solution for this Problematic Anion?", Chem. Phys. Lett. 381, 123 (2003).
1002. Q. Li, S. Lu, Y. Xie, P. R. Schleyer, and H. F. Schaefer, "Molecular Structures, Thermochemistry, and Electron Affinities for the Dichlorine Oxides: Cl₂O_n/Cl₂O_n^- (n = 1 � 4)", Int. J. Quant. Chem. 95, 731 (2003).
1003. L. Horny, K. W. Sattelmeyer, and H. F. Schaefer, "The Elusive Electron Affinity of ClF", J. Chem. Phys. 119, 11615 (2003).
1004. S. Li, N. A. Richardson, R. B. King, and H. F. Schaefer, "Chromium-Chromium Multiple Bonding in Cr₂(CO)₉", J. Phys. Chem. A 107, 10118 (2003).
1005. L. T. M. Profeta, J. D. Larkin, and H. F. Schaefer, "The Thymine Radicals and their Respective Anions: Molecular Structures and Electron Affinities", Mol. Phys. 101, 3277 (2003).
1006. N. R. Brinkmann, G. S. Tschumper, G. Yan, and H. F. Schaefer, "An Alternate Mechanism for the Dimerization of Formic Acid", J. Phys. Chem. A 107, 10208 (2003).
1007. S. Li, K. W. Sattelmeyer, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the Three Lowest-Lying Singlet Electronic States of AlOH", J. Chem. Phys. 119, 12830 (2003).
1008. G. N. Srinivas, A. Anoop, E. D. Jemmis, T. P. Hamilton, K. Lammertsma, J. Leszczynski, and H. F. Schaefer, "Non-Planarity at Tri-Coordinated Aluminum and Gallium! Novel Structures for X₃H_mⁿ (X = B, Al, Ga; n = 3, m = -2; n = 4, m = -1; n = 5, m = 0; n = 6, m = +1)", J. Am. Chem. Soc. 125, 16397 (2003).
1010. N. A. Richardson, Y. Yamaguchi, and H. F. Schaefer, "Isomerization of the Newly Discovered Interstellar Molecule SiCN to SiNC Through Two Transition States", J. Chem. Phys. 119, 12946 (2003).
1011. N. J. DeYonker, Y. Yamaguchi, W. D. Allen, C. Pak, and H. F. Schaefer, "Low-Lying Electronic States of FeCN and FeNC: A Theoretical Journey into Isomerization and Quartet/Sextet Competition", J. Chem. Phys. 120, 4726 (2004).
1012. K. W. Sattelmeyer, Y. Yamaguchi, and H. F. Schaefer, "Energetics of the Low-Lying Isomers of HCCO", Chem. Phys. Lett. 383, 266 (2004).
1013. A. C. Simmonett, S. E. Wheeler, and H. F. Schaefer, "The Vinyl Radical and Fluorinated Vinyl Radicals, C₂H_3-nF_n (n = 0 - 3), and Corresponding Anions: Comparison with the Isoelectronic Complexes [X•••YC≡CZ]", J. Phys. Chem. A 108, 1608 (2004).
1014. L. D. Speakman, B. N. Papas, H. L. Woodcock, and H. F. Schaefer, "A Reinterpretation of Microwave and Infrared Spectroscopic Studies of Benzaldehyde", J. Chem. Phys. 120, 4247 (2004).
1015. S. E. Wheeler, K. W. Sattelmeyer, P. R. Schleyer, and H. F. Schaefer, "Dissociation Energies of Small Lithium Clusters (Li_n) and Hydrogenated Lithium Clusters (Li_nH)", J. Chem. Phys. 120, 4683 (2004).
1016. Y. Zhao, W. Xu, Q. Li, Y. Xie, and H. F. Schaefer, "The Arsenic Clusters As_n (n=1-5) and their Anions: Structures, Thermochemistry, and Electron Affinities", J. Comp. Chem. 25, 907 (2004).
1017. L. Gong, Q. Li, W. Xu, Y. Xie, and H. F. Schaefer, "Novel Interhalogen Molecules: Structures, Thermochemistry, and Electron Affinities of the Dibromine Fluorides Br₂F_n/Br₂F_n^- (n = 1 - 6)", J. Phys. Chem. A 108, 3598 (2004).
1018. R. D. DeKock, M. J. McGuire, P. Piecuch, W. D. Allen, H. F. Schaefer, K. Kowalski, S. A. Spronk, D. B. Lawson, and S. L. Laursen, "The Electronic Structure and Vibrational Spectrum of trans-HNOO", J. Phys. Chem. A 108, 2893 (2004).
1019. M. Schuurman, S. Muir, W. D. Allen, and H. F. Schaefer, "Toward Subchemical Accuracy in Computational Thermochemistry: Focal Point Analysis of the Heat of Formation of NCO and [H, N, C, O] Isomers", J. Chem. Phys. 120, 11586 (2004).
1020. N. A. Richardson, S. Wang, and H. F. Schaefer, "DNA Nucleosides and their Radical Anions: Molecular Structures and Electron Affinities", J. Am. Chem. Soc. 126, 4404 (2004).
1021. F. Evangelista, A. Paul, and H. F. Schaefer, "Radicals Derived from Adenine: Prediction of Large Electron Affinities with a Considerable Spread", J. Phys. Chem. A 108, 3565 (2004).
1022. A. Y. Timoshkin and H. F. Schaefer, "Structural and Thermodynamic Properties of Group 13 Imidometallanes and their HEavier Analogs", Inorg. Chem. 43, 3080 (2004).
1023. Y. Yamaguchi and H. F. Schaefer, "The Diazocarbene (CNN) Molecule: Characterization of the X ³Σ^- and A ³Π Electronic States", J. Chem. Phys. 120, 9536 (2004).
1024. W. Xu, Y. Zhao, Q. Li, Y. Xie, and H. F. Schaefer, "Ther Germanium Clusters Ge_n(n=1-6) and their Anions: Structures, Thermochemistry, and Electron Affinities", Mol. Phys. 102, 579 (2004).
1025. P. P. Bera, L. Horny, and H. F. Schaefer, "Cyclic Pefluorocarbon Radicals Having High Global Warming Potentials (GWPs): Structures, Electron Affinities and Vibrational Frequencies", J. Am. Chem. Soc. 126, 6692 (2004).
1026. J. B. Jaeger, T. D. Jaeger, N. R. Brinkmann, H. F. Schaefer, and M. A. Duncan, "Infrared Photodissociation Spectroscopy of Si⁺(CO₂)_n and Si⁺(CO₂)_nAr Complexes: Evidence for Unanticipated Intracluster Reactions", Can. J. Chem.
1027. L. Horny, A. Paul, Y. Yamaguchi, and H. F. Schaefer, "The Low-Lying Excited Electronic States of NICO", J. Chem. Phys. 121, 1412 (2004).
1028. W. Xu, C. Xiao, Q. Li, Y. Xie, and H. F. Schaefer, "Structures, Thermochemistry, Vibrational Frequencies, and Integated Infrared Intensities of SF₅CF₃ and SF₅CF₃^-, with Implications for Global Temperature Patterns", Mol. Phys.
1029. Q. Li, X. Feng, Y. Xie, and H. F. Schaefer, "Perfluoro Polycyclic Aromatic Hydrocarbon Radicals: C₆F₅, C₁₀F₇, and C₁₄F₉", J. Phys. Chem. A 108, 7071 (2004).
1030. E. A. Berezovskaya, A. Y. Timoshkin, T. N. Sevastianova, A. D. Misharev, A. V. Suvorov, and H. F. Schaefer, "Gas Phase Complexes MX₃•4,4'Bipy•M'X₃: Experiment and Theory", J. Phys. Chem. B 108, 9561 (2004).
1031. F. A. Evangelista and H. F. Schaefer, "Structures and Energetics of Adenosine Radicals: (s'=dAdo-H)", J. Phys. Chem. A 108, 10258 (2004).
1032. C. Wannere, K. Sattelmeyer, H. F. Schaefer, and P. R. Schleyer, "Aromaticity: The Alternating CC Bond Length Structure of [18] Annulene", Angew. Chem. Int. Ed. Engl. 116, 4296 (2004).
1033. S. Li, R. B. King, and H. F. Schaefer, "The Highly Unsaturated Binuclear Chromium Carbonyl (Cr₂(CO)₈", J. Phys. Chem. A 108, 6879 (2004).
1034. Y. Zhao, W. Xu, Q. Li, Y. Xie, and H. F. Schaefer, "The Gallium Clusters Ga_n (n = 1 - 6): Structures, Thermochemistry, and Electron Affinities", J. Phys. Chem. A 108, 7448 (2004).
1035. A. Y. Timoshkin and H. F. Schaefer, "Spontaneous Gas-Phase Generation of Needle-Shaped Clusters Which Violate the Isolated Square Rule: A Facile Road to GaN Nanorods?", J. Am. Chem. Soc. 126, 12141 (2004).
1036. S. E. Wheeler, W. D. Allen, and H. F. Schaefer, "Thermochemistry of Disputed Soot Formation Intermediates C₄H₃ and C₄H₅", J. Chem. Phys. 121, 8800 (2004).
1037. J. D. Larkin and H. F. Schaefer, "The Ability of Silylenes to Bind Excess Electrons: Electron Affinities of SiX₂ and SiXY Species (X, Y = H, CH₃, F, Cl, Br)", J. Chem. Phys. 121, 9361 (2004).
1038. A. Paul, C. S. Wannere, and H. F. Schaefer, "Do Linear Chain Perfloroalkanes Bind and Electron", J. Phys. Chem. 108, 9428 (2004).
1039. D. C. Clary, S. M. Colwell, and H. F. Schaefer, "Molecular Quantum Mechanics: Selected Papers of N. C. Handy, with Commentaries, (Taylor & Francis, London, 2004)",
1040. I. S. Ignatyev and H. F. Schaefer, "Dihydrogen and Methane Elimination for Adducts Formed by the Interaction of Carbenium and Silylium Cations with Nucleophiles", J. Am. Chem. Soc. 126, 14515 (2004).
1041. R. B. King, Y. Xie, H. F. Schaefer, N. A. Richardson, and S. Li, "Homoleptic Binuclear Chromium Carbonyls: Why Haven't They Been Synthesized as Stable Molecules?", Inorganica Chimica Acta
1042. Q. Li, L. Gong, Y. Xie, and H. F. Schaefer, "Novel Bromine Oxyfluorides: Structures, Thermochemistry, and Electron Affinities of BrOF_n/BrOF_n^- (n = 1 - 5)", Mol. Phys.
1043. V. Kasalova and H. F. Schaefer, "Structures and Electron Affinities of the Di-Arsenic Fluorides As₂F_n/As₂F_n^- (n = 1 - 8)", J. Comp. Chem. 26, 411 (2005).
1044. Q. Li, L. Gong, Y. Xie, and H. F. Schaefer, "Hypervalency Avoided: Simple Substituted BrF₃ and BrF₅ Molecules. Structures, Thermochemistry, and Electron Affinities of the Bromine Hydrogen Fluorides HBrF₂ and HBrF₄", J. Am. Chem. Soc. 126, 14950 (2004).
1045. J. Gu, Y. Xie, and H. F. Schaefer, "Glycosidic Bond Cleavage of Pyrimidine Nucleosides by Low-Energy Electrons: A Theoretical Rationale", J. Am. Chem. Soc. 127, 1053 (2005).
1046. A. Y. Timoshkin and H. F. Schaefer, "Violation of the Isolated Square Rule for Group 13-15 Oligomers: Theoretical Prediction of a New Class of Inorganic Polymers", Inorg. Chem. 44, 843 (2005).
1047. Y. Xie, H. F. Schaefer, and E. D. Jemmis, "Characteristics of Novel Sandwiched Beryllium, Magnesium, and Calcium Dimers: C₅H₅BeBeC₅H₅, C₅H₅MgMgC₅H₅, and C₅H₅CaCaC₅H₅", Chem. Phys. Lett. 402, 414 (2005).
1055. B. Temelso, N. A. Richardson, L. Sari, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the X ²&Sigma and A ²&Sigma⁺ Electronic States of the Phosphaethyne Cation (HCP⁺)", J. Theor. Comp. Chem. 0, 0 (2005).
1057. P. P. Bera and H. F. Schaefer, "Lesions in DNA Subunits: Radicals Derived from the Guanine-Cytosine Base Pair, (G-H)^•-C and G-(C-H)^•", Proc. Nat. Acad. Sci. USA 102, 6698 (2005).
1059. M. Schuurman, W. D. Allen, and H. F. Schaefer, "The ab Initio Limit Quartic Force Field of BH₃", J. Comput. Chem. 0, 0 (2005).
1060. S. E. Wheeler and H. F. Schaefer, "Ionization Potentials of Small Lithium Clusters (Li_n) and Hydrogenated Lithium Clusters (Li_nH)", J. Chem. Phys. 122, 0 (2005).
1061. L. Horny, H. F. Schaefer, I. Hubac, and S. Pal, "On the Single-Root Approach within the Framework of Coupled Cluster Theory in Fock Space", Chem. Phys. 0, 0 (2005).
1062. S. Kim, S. E. Wheeler, N. J. DeYonker, and H. F. Schaefer, "The Extremely Flat Torsional Potential Energy Surface of Oxalyl Chloride", J. Chem. Phys. 123, 0 (2005).
1063. N. J. DeYonker, S. Li, Y. Yamaguchi, H. F. Schaefer, R. A. King, and C. D. Crawford, "Applications of Equation-of-Motion Coupled Cluster Methods to Low-Lying Singlet and Triplet Electronic States of HBO and BOH", J. Chem. Phys. 0, 0 (2005).
1064. Q. Luo, Q. S. Li, Y. Xie, and Schaefer H. F., "Radicals Derived from Guanine: Structures and Energetics", Collect. Czech. Chem. Commun. 70, 826 (2005).
1065. S. Wang, A. Paul, N. J. DeYonker, Y. Yamaguchi, and H. F. Schaefer, "The Ground and Two Lowest-Lying Excited Singlet Electronic States of Copper Hydroxide (CuOH)", J. Chem. Phys. 123, 1431 (2005).
1066. J. Gu, Y. Xie, and H. F. Schaefer, "Structural and Energetic Characterization of a DNA Nucleoside Pair and its Anion: Deoxyriboadenosine (dA)- Deoxyribothymidine (dT)", J. Phys. Chem. B 109, 13067 (2005).
1067. A. Y. Timoshkin and H. F. Schaefer, "Donor-Acceptor Sandwiches of Main Group Elements", Organometallics 24, 3343 (2005).
1068. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienyl Cobalt Carbonyls: Comparison with Binuclear Iron Carbonyls", J. Amer. Chem. Soc. 127, 11646 (2005).
1069. B. N. Papas and H. F. Schaefer, "Homonuclear Transition Metal Trimers", J. Chem. Phys. 123, 74321 (2005).
1070. Y. Wang, B. Quillian, P. Wei, H. Wang, X.-J. Yang, Y. Xie, R. B. King, P. R. Schleyer, and H. F. Schaefer, "On the Chemistry of Zn-Zn Bonds, RZn-ZnR (R=[{2,6-Prⁱ₂C₆H₃)N(Me)C}₂CH]): Synthesis, Structure, and Computations", J. Amer. Chem. Soc. 127, 11944 (2005).
1071. Q. Li, Z. Liu, Y. Xie, H. F. Schaefer, and R. B. King, "Octacarbonyldivavadium: A Highly Unsaturated Binuclear Metal Carbonyl", Molecular Physics 104, 763 (2006).
1072. R. K. Sreeruttun, P. Ramasami, A. Paul, C. S. Wannere, P. R. Schleyer, and H. F. Schaefer, "Effects of Fluorine on the Structures and Energetics of the Propynal and Propargyl Radicals and their Anions", J. Org. Chem. 70, 8676 (2005).
1073. A. Paul, C. S. Wannere, V. Kasalova, P. R. Schleyer, and H. F. Schaefer, "The Peculiar Trend of Cyclic Perfluoroalkane Electron Affinities with Increasing Ring Size", J. Amer. Chem. Soc. 127, 15457 (2005).
1074. J. D. Larkin, C. W. Bock, and H. F. Schaefer, "Assessing Alkyl-, Silyl-, and Halo- Substituent Effects on Silyl Radicals", J. Phys. Chem. A 109, 10100 (2005).
1075. R. Hou, J. Gu, Y. Xie, X. Yi, and H. F. Schaefer, "The 2'Deoxyadenosine-5'-Phosphate Anion, the Analogous Radical, and the Different Hydrogen-Abstracted Radical Anions: Molecular Structures and Effects on DNA Damage", J. Phys. Chem. B 109, 22053 (2005).
1076. R. L. Lord, S. E. Wheeler, and H. F. Schaefer, "The Pentacyanocyclopentadienyl System: Structure and Energetics", J. Phys. Chem. A 109, 10084 (2005).
1077. J. M. Gonzales, W. D. Allen, and H. F. Schaefer, "Model Identity S_N2 Reactions CH₃X + X^- (X=F, Cl, CN, OH, SH, NH₂, PH₂): Marcus Theory Analyzed", J. Phys. Chem. A 109, 10613 (2005).
1078. Q. Li, Z. Liu, Y. Xie, R. B. King, and H. F. Schaefer, "Nonacarbonyldivanadium: Alternatives to Metal-Metal Quadruple Bonding", J. Phys. Chem. A 109, 11064 (2005).
1079. B. Galabov, Y. Atanasov, S. Illieva, and H. F. Schaefer, "Mechanism of the Aminolysis of Methyl Benzoate: A Computational Study", J. Phys. Chem. A 109, 11470 (2005).
1080. A. Paul, Y. Yamaguchi, H. F. Schaefer, and K. A. Peterson, "The Low-Lying Electronic States of Nickel Cyanide and Isocyanide: A Theoretical Investigation", J. Chem. Phys. 124, 34310 (2006).
1081. L. D. Speakman, J. M. Turney, and H. F. Schaefer, "Does GaH₅ Exist?", J. Chem. Phys. 123, 204303 (2005).
1082. S. Ng, R. V. Sathasivam, K.-M. Lo, Y. Xie, and H. F. Schaefer, "¹³C NMR Relaxation Study of Molecular Motions in TetraphenylTin and Tetra(ptolyl)Tin in Solution", J. Phys. Chem. A 109, 12058 (2005).
1083. A. Paul, P. R. Schleyer, and H. F. Schaefer, "High Electron Affinities of Bicyclo[n,n,0] Perfluoroalkanes", Molecular Physics 104, 1131 (2006).
1084. S. E. Wheeler, Y. Yamaguchi, and H. F. Schaefer, "Protonated Carbonyl Sulfide: Prospects for the Spectroscopic Observation of the Elusive HSCO+ Isomer", J. Chem. Phys. 124, 44322 (2006).
1085. P. J. O'Sullivan, P. A. Hamilton, P. B. Davies, J. M. Turney, and H. F. Schaefer, "Diode Laser Spectroscopy of the ν₂ Fundamental Band of cis HOPO", J. Mol. Spectroscopy 235, 248 (2006).
1086. J. Gu, Y. Xie, and H. F. Schaefer, "Near Zero eV Electrons Attach to Nucleotides", J. Amer. Chem. Soc. 128, 1250 (2006).
1087. X. Zhang, Q. Li, J. B. Ingels, A. C. Simmonett, S. E. Wheeler, Y. Xie, R. B. King, H. F. Schaefer, and F. A. Cotton, "Remarkable Electron Accepting Properties of the Simplest Benzenoid Cyanocarbons: Hexacyanobenzene, Octacyanonaphthalene, and Decacyanoanthracene", J. Chem. Soc. (London) Chem. Comm. 0, 758 (2006).
1088. S. Wang and H. F. Schaefer, "The Small Planarization Barriers for the Amino Group in the Nucleic Acid Bases", J. Chem. Phys. 124, 44303 (2006).
1089. H. Wang, S. Wang, G. Yan, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the X ²A₁, A ²B₁ and X ²Π₁ Electronic States of the Ga₂H Molecule and the X ²A' and A ²A'' Isomerization Transition States Connecting", J. Chem. Phys. 124, 44309 (2006).
1090. M. C. McCarthy, Z. Yu, L. Sari, H. F. Schaefer, and P. Thaddeus, "Monobridged Si₂H₄", J. Chem. Phys. 124, 74303 (2006).
1091. J. D. Zhang, Y. Xie, H. F. Schaefer, Q. Luo, and Q.-S. Li, "Addition of Hydrogen Atom/Hydride Anion to the Double Bonds of Cytosine Tautomers", Andrzej Sadlej Special Issue, Molecular Physics 104, 2347 (2006).
1092. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Cyclopentadienyliron Carbonyls", Inorg. Chem. 45, 3384 (2006).
1093. P. P. Bera, K. W. Sattelmeyer, M. Saunders, H. F. Schaefer, and P. R. Schleyer, "Mindless Chemistry", J. Phys. Chem. A 110, 4287 (2006).
1094. S. Wang, Y. Yamaguchi, and H. F. Schaefer, "The Exothermic PNC -> PCN Reaction", Journal of Theoretical and Computational Chemistry 5, 281 (2006).
1095. A. S. Litvinenko, A. Y. Timoshkin, and H. F. Schaefer, "Thermodynamics of Thermal Decomposition of Group 14 Metal Trihalide Adducts and Piperidine: A Combined Theoretical and Experimental Study", Polyhedron 25, 2465 (2006).
1096. S. Zhao, Z.-H. Li, W.-N. Wang, Z.-P. Liu, K.-N. Fan, Y. Xie, and H. F. Schaefer, "Is the Uniform Electron Gas Limit Important for Small Ag Clusters? Assessment of Different Density Functionals for Ag_n (n <= 4)", Journal of Chemical Physics 124, 184102 (2006).
1097. E. D. Jemmis, B. Pathak, R. B. King, and H. F. Schaefer, "Bond Length and Bond Multiplicity: Sigma Bond Prevents Short Pi Bonds", Journal of the Chemical Society (London) Chemical Communication 0, 2164 (2006).
1098. S. Kim, S. E. Wheeler, and H. F. Schaefer, "Microsolvation Effects on the Electron Capturing Ability of Thymine: Thymine-Water Clusters", Journal of Chemical Physics 124, 204310 (2006).
1099. K.-H. Chen, J.-H. Lii, G. A. Walker, Y. Xie, H. F. Schaefer, and N. L. Allinger, "Molecular Mechanics (MM4) Study of Fluorinated Hydrocarbons", Journal of Physical Chemistry A 110, 7202 (2006).
1100. J. B. Ingels, J. M. Turney, N. A. Richardson, Y. Yamaguchi, and H. F. Schaefer, "Characterization of Singlet Ground and Low-Lying Electronic States of Phosphaethyne and Isophosphaethyne", Journal of Chemical Physics 125, 104306 (2006).
1101. M. C. Lind, P. P. Bera, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, "The Deprotonated Guanine-Cytosine Base Pair", Proceedings of the National Academy of Science USA 103, 7554 (2006).
1102. F. A. Evangelista and H. F. Schaefer, "Hydrogen Atom and Hydride Anion Addition to Adenine: Structure and Energetics", Chemical Physics and Physical Chemistry 7, 1471 (2006).
1103. B. N. Paps and H. F. Schaefer, "Concerning the Precision of Standard Density Functional Programs: GAUSSIAN, MOLPRO, NWCHEM, Q-CHEM and GAMESS", Journal of Molecular Structure 768, 175 (2006).
1104. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsendelf, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, D. P. O'Neill, and H. F. Schaefer, "Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package", Chemical Physics and Physical Chemistry 8, 3172 (2006).
1105. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienylmetal Nitrosyls of Iron, Cobalt, and Nickel: Comparison with Related Carbonyl Derivatives", Inorganic Chemistry 45, 5621 (2006).
1106. Q. Luo, Q.-S. Li, J. Zhang, Y. Xie, P. R. Schleyer, and H. F. Schaefer, "Molecular Oxygen Dianions Trapped in Lithium Cluster Cages", Inorganic Chemistry 45, 6431 (2006).
1107. C. S. Wannere, M. D. Wodrich, A. Paul, R. Herges, K. N. Houk, H. F. Schaefer, and P. R. Schleyer, "The Existence of Secondary Orbital Interactions", Journal of Computational Chemistry 28, 344 (2007).
1108. N. C. Handy, S. Carter, Y. Yamaguchi, S. Li, and H. F. Schaefer, "Rovibrational Energy Levels for the Electronic Ground State of AlOH", Chemical Physics Letter 427, 14 (2006).
1109. B. Galabov, S. Illieva, and H. F. Schaefer, "An Efficient Computational Approach for the Evaluation of Substituent Constants", Journal of Organic Chemistry 71, 6382 (2006).
1110. D. Moran, A. C. Simmonett, F. E. Leach, W. D. Allen, P. R. Schleyer, and H. F. Schaefer, "Popular Theoretical Methods Predict Benzene and Arenes to be Nonplanar", Journal of the American Chemical Society 128, 9342 (2006).
1111. H. L. Woodcock, M. Hodoseek, A. T. B. Gilbert, P. M. W. Gill, H. F. Schaefer, and B. R. Brooks, "Interfacing Q-Chem and CHARMM to Perform QM/MM Reaction Path Calculations", Journal of Computational Chemistry 28, 1485 (2007).
1112. V. Kasalova, W. D. Allen, H. F. Schaefer, E. Czinki, and A. G. Csaszar, "Molecular Structures of the Two Most Stable Conformers of Free Glycine", Journal of Computational Chemistry 28, 1373 (2007).
1113. J. Gu, Y. Xie, and H. F. Schaefer, "Electron Attachment to Nucleotides in Aqueous Solution", Chemical Physics and Physical Chemistry 7, 1885 (2006).
1114. J. D. Larkin, K. L. Bhat, G. D. Markham, B. R. Brooks, H. F. Schaefer, and C. W. Bock, "Structure of the Boronic Acid Dimer and the Relative Stabilities of its Conformers", Journal of Physical Chemistry A 110, 10633 (2006).
1115. J. Gu, Y. Xie, and H. F. Schaefer, "Understanding Electron Attachment in the DNA Double Helix: The Thymidine Monophosphate", Journal of Physical Chemistry B 110, 19696 (2006).
1116. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Remarkable Aspects of Unsaturation in Trinuclear Metal Carbonyl Clusters: The Triiron Species Fe₃(CO)_n (n = 12, 11, 10, 9)", Journal of the American Chemical Society 128, 11376 (2006).
1117. J. D. Zhang, Y. Xie, and H. F. Schaefer, "Successive Attachment of Electrons to Protonated Guanine: Radicals and Anions", Journal of Physical Chemistry A 110, 12010 (2006).
1118. S. Kim and H. F. Schaefer, "Effects of Microhydration on Uracil and its Radical Anion: Uracil (H₂O)_n (n=1-5)", Journal of Chemical Physics 125, 144305 (2006).
1119. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, "High-Order Excitations in State-Universal and State-Specific Multi-Reference Coupled Cluster Theories: Model Systems", Journal of Chemical Physics 125, 154113 (2006).
1120. P. P. Bera and H. F. Schaefer, "Lesions in DNA Subunits: The Nucleic Acid Bases", Lecture Series on Computer and Computational Sciences 6, 245 (2006).
1121. H. Wang, S. Wang, Y. Yamaguchi, and H. F. Schaefer, "Elementary Constituents of Microdevices: The Ge₂H Fragment", Journal of Chemical Physics 125, 164317 (2006).
1122. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Manganese Carbonyl Nitrosyls: Comparision with Isoelectronic Iron Carbonyl Derivatives", Inorganic Chemistry 45, 10849 (2006).
1123. Z. T. Owens, J. D. Larkin, and H. F. Schaefer, "Hydrogen Bridging in the Compounds X₂X (X=Al, Si, P, S)", Journal of Chemical Physics 125, 164322 (2006).
1124. L. D. Speakman, J. M. Turney, and H. F. Schaefer, "The Deprotonation Energies of BH₅ and AlH₅: Comparisons to GaH₅", Chemical Physics 331, 396 (2007).
1125. X. Zhang, A. T. Maccarone, M. R. Nimlos, S. Kato, V. M. Bierbaum, G. B. Ellison, B. Ruscic, A. C. Simmonett, W. D. Allen, and H. F. Schaefer, "Unimolecular Thermal Fragmentations of Ortho-Benzyne", Journal of Chemical Physics 126, 44312 (2007).
1126. J. D. Zhang and H. F. Schaefer, "Molecular Structures and Energetics Associated with Hydrogen Atom Addition to the Guanine-Cytosine Base Pair", Journal of Chemical Theory and Computations 3, 115 (2007).
1127. H. Wang, Y. Xie, J. D. Zhang, R. B. King, and H. F. Schaefer, "Chromium Carbonyl Nitrosyls: Comparison with Isoelectronic Manganese Carbonyl Derivatives", Inorganic Chemistry 46, 1836 (2007).
1128. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Cyclobutadiene Cobalt Carbonyls with Axial and Perpendicular Structures: Comparison with Isoelectronic Binuclear Cyclopentadienyliron Compounds", Organometallics 26, 1393 (2007).
1129. R. B. King, Q.-S. Li, X. Zhang, Y. Xie, and H. F. Schaefer, "The Binuclear Cyclopentadienylvanadium Carbonyls (C₅H₅)₂V₂(CO)₇ and (C₅H₅)₂V₂(CO)₆: Comparison with Homoleptic Chromium Carbonyls", European Journal of Inorganic Chemistry 0, 1599 (2007).
1130. J. M. Turney and H. F. Schaefer, "The Nearly Degenerate Triplet Electronic Ground State Isomers of Lithium Nitroxide", Collection of Czechoslovak Chemical Communications 72, 129 (2007).
1131. S. Kim and H. F. Schaefer, "Microhydrations of Cytosine and its Radical Anion: Cytosine (H₂O)_n n=1-5", Journal of Chemical Physics 126, 64301 (2007).
1132. Q.-S. Li, X. Zhang, Y. Xie, R. B. King, and H. F. Schaefer, "Interplay between Two-Electron and Four-Electron Donor Carbonyl Groups in Oxophilic Metal Systems: Highly Unsaturated Divanadocene Carbonyls", Journal of the American Chemical Society 129, 3433 (2007).
1133. S. E. Wheeler, P. R. Schleyer, and H. F. Schaefer, "SASS: A Symmetry Adapted Stochastic Search Algorithm Exploiting Site Symmetry", Journal of Chemical Physics 126, 104104 (2007).
1134. H. L. Woodcock, D. Moran, B. R. Brooks, P. R. Schleyer, and H. F. Schaefer, "Carbene Stabilization by Aryl Substituents: Is Bigger Better?", Journal of the American Chemical Society 129, 3763 (2007).
1135. S. Kim, T. Meehan, and H. F. Schaefer, "Hydrogen Atom Abstraction from the Adenine-Uracil Base Pair", Journal of Physical Chemistry 111, 6806 (2007).
1136. P. P. Bera, P. R. Schleyer, and H. F. Schaefer, "Periodane: A Wealth of Structural Possibilities Revealed by the Kick Procedure", International Journal on Quantum Chemistry 107, 2220 (2007).
1137. S. E. Wheeler, K. A. Robertson, W. D. Allen, H. F. Schaefer, Y. T. Bomble, and J. F. Stanton, "Thermochemistry of Key Soot Formation Intermediates", Journal of Physical Chemistry A 111, 3819 (2007).
1138. J. Gu, Y. Xie, and H. F. Schaefer, "Electron Attachment to DNA Single Strands: Gas Phase and Aqueous Solution", Nucleic Acids Research
1139. Z. Liu, Q. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Vanadium Carbonyls: The Limits of the 18-Electron Rule", Inorganic Chemistry 46, 1803 (2007).
1140. X. Feng, J. Gu, Y. Xie, R. B. King, and H. F. Schaefer, "Molecular Structures of the Second Row Transition Metal Homoleptic Carbonyls: Evaluation of Hartree-Fock and Density Functional Theory Methods", Journal of Chemical Theory and Computations 3, 1580 (2007).
1141. S. E. Wheeler, A. C. Simmonett, and H. F. Schaefer, "The Renner-Teller Bending Frequencies of the A ²Π State of OCS⁺", Journal of Physical Chemistry A 111, 4551 (2007).
1142. M. C. Lind, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, "Hydrogen Abstracted Adenine-Thymine Radicals with Interesting Transferable Properties", Journal of Physical Chemistry B 111, 5525 (2007).
1143. V. Kasalova, W. D. Allen, H. F. Schaefer, E. D. Pillai, and M. A. Duncan, "Model Systems for Probing Metal Cation Hydration: The V⁺(H₂O) and ArV⁺(H₂O) Complexes", Journal of Physical Chemistry A 111, 7599 (2007).
1144. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, "Coupling Term Derivations and General Implementation of State-Specific Multireference Coupled Cluster Theories", Journal of Chemical Physics 127, 24102 (2007).
1145. X.-J. Yang, J. Yu, Y. Liu, Y. Xie, H. F. Schaefer, Y. Liang, and B. Wu, "A New Zinc-Zinc Bonded Compound with a Dianionic α-Diimine Ligand: Synthesis and Structure of [Na(THF)₂]₂[LZn-ZnL] (L=[(2,6 - ⁱPr₂C₆H₃)N(Me)C]₂^2-)", Chemical Communications 0, 2363 (2007).
1146. A. C. Simmonett, F. A. Evangelista, W. D. Allen, and H. F. Schaefer, "In Search of Definitive Signatures of the Elusive NCCO Radical", Journal of Chemical Physics 127, 14306 (2007).
1147. A. T. Csaszar, G. Fogarasi, H. F. Schaefer, and P. G. Szalay, "Molecular Quantum Mechanics: Analytic Gradients and Beyond. Selected Papers of Peter Pulay", Institute of Chemistry, Eotvos Lorand University (Budapest, Hungary, 2007), 343 pages
1148. S. Kim and H. F. Schaefer, "Effects of Microsolvation on the Adensine-Uracil Base Pair and its Radical Anion: Adenine-Uracil Mono- and Di-Hydrates", Journal of Physical Chemistry
1149. L. Belau, S. E. Wheeler, B. W. Ticknor, M. Ahmed, S. R. Leone, W. D. Allen, H. F. Schaefer, and M. A. Duncan, "Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory", Journal of the American Chemical Society
1150. Q.-S. Li, B. Xu, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Trinuclear Osmium Carbonyls: Comparison with their Ion Analogues", Journal of the Chemical Society (London) Dalton Transactions
1151. P. P. Bera and H. F. Schaefer, "Elementary Energetic Effects of Radiation Damage to DNA and RNA Subunits", Proceedings of the 2007 International Conference of Computational Methods in Science and Engineering (American Institute of Physics Conference Proceedings, New York, 2007)
1152. H. Wang, Z. Zhu, R. B. King, and H. F. Schaefer, "The Structures and Electronic Properties of Au_n-1Cu and Au_n (n<=9) Clusters", Chemical Physics Letters
1153. X. Zhang, Q.-S. Li, Y. Xie, and H. F. Schaefer, "The Lowest Triplet Electronic States of Polyacenes and Perfluoro Polyacenes", Molecular Physics
1154. P. P. Bera, Y. Yamaguchi, and H. F. Schaefer, "The Low-Lying Quartet Electronic States of NO₂", Journal of Chemical Physics
1155. J. Gu, Y. Xie, and H. F. Schaefer, "Electron Attachment Induced Proton Transfer in a DNA Nucleoside Pair: 2-Deoxyguanosine (dG) - 2'-Deoxycytidine (dC)", Journal of Chemical Physics
1156. A. Paul, Y. Yamaguchi, and H. F. Schaefer, "A Coupled Cluster Investigation of the Low-Lying Electronic States of CuCN and CuNC and the Ground State Barrier to Isomerization", Journal of Chemical Physics 127, 154324 (2007).
1157. G. C. Fortman, T. Kegel, Q.-S. Li, X. Zhang, H. F. Schaefer, Y. Xie, R. B. King, J. Telser, and C. D. Hoff, "Spectroscopic Detection and Theoretical Confirmation of the Role of Cr2(CO)5(C5R5)2 and Cr(CO)2(ketene) (C5R5) as Intermediates in Carbonylation of N=N=CHSiMe3 to O=C=CHSiMe3 by Cr(CO)3(C5R5)(R=H, CH3)", Journal of the American Chemical Society 129, 14388 (2007).
1158. Y. Wang, B. Quillian, P. Wei, C. S. Wannere, Y. Xie, R. B. King, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "A Stable Neutral Diborene Containing a B=B Double Bond", Journal of the American Chemical Society 129, 12412 (2007).
1159. X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Binuclear Cyclopentadienylmanganese Carbonyl Derivatives Related to Cymantrene", Organometallics 27, 61 (2008).
1160. R. B. King, H. F. Schaefer, Z. Liu, Q.-S. Li, and Y. Xie, "The Oxophilicity of Vanadium in Unsaturated Homoleptic Binuclear Vanadium Carbonyl Structures", Journal of Organometallic Chemistry 693, 1502 (2008).
1161. S. Carter, N. C. Handy, Y. Yamaguchi, J. M. Turney, and H. F. Schaefer, "Vibrational Energy Levels for the Electronic Ground State of the Diazocarbene (CNN) Molecule", Molecular Physics 106, 357 (2008).
1162. J. J. Wilke, W. D. Allen, and H. F. Schaefer, "Establishment of the C2H5 + O2 Reaction Mechanism: A Combustion Archetype", Journal of Chemical Physics 128, 74308 (2008).
1163. F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer, and J. Gauss, "Triple Excitations in State-Specific Multireference Coupled Cluster Theory. Application of Mk-MRCCSDT and Mk-MRCCSDT-n Methods to Model Systems", Journal of Chemical Physics 128, 124104 (2008).
1164. P. P. Bera, Y. Yamaguchi, H. F. Schaefer, and T. D. Crawford, "Born-Oppenheimer Symmetry Breaking in the C State of NO2: Importance of Static and Dynamic Correlation Effects", Journal of Physical Chemistry A 112, 2669 (2008).
1165. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Homoleptic Tetranuclear Osmium Carbonyls: From the Rhombus via the Butterfly to the Tetrahedron", Journal of the Chemical Society (London) Dalton Transactions 0, 1366 (2008).
1166. J. D. Zhang, Z. Chen, R. B. King, and H. F. Schaefer, "Comparison of Isoelectronic Heterometallic Binuclear Cyclopentadienymetal Carbonyls: The Iron-Nickel Versus the Dicobalt Systems", European Journal of Inorganic Chemistry 1219, 0 (2008).
1167. S. Kim, M. C. Lind, and H. F. Schaefer, "Structures and Energetics of the Deprotonated Adenine-Uracil Base Pair, including Proton Transferred Systems", Journal of Physical Chemistry B 112, 3545 (2008).
1168. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Iron Carbonyl Nitrosyls versus Bridging Carbonyls", Inorganic Chemistry 47, 3045 (2008).
1169. R. K. Sreeruttun, P. Ramasami, C. S. Wannere, A. C. Simmonett, and H. F. Schaefer, "The pi- and sigma- Phenylethynyl Radicals and their Isomers o-, m-, p- Etyhynylphenyl: Structures, Energetics, and Electron Affinities", Journal of Physical Chemistry A 112, 2838 (2008).
1170. B. Galabov, S. Kim, Y. Xie, and H. F. Schaefer, "Conformations of Allyl Amine: Theory vs. Experiment", Journal of Physical Chemistry A 112, 2120 (2008).
1171. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Manganese and Rhenium Carbonyls M2(CO)n (n = 10,9,8,7): Comparison of First Row and Third Row Transition Metal Carbonyl Structures", Journal of the Chemical Society (London) Dalton Transactions 2495, 0 (2008).
1172. S. E. Wheeler, W. D. Allen, and H. F. Schaefer, "On the Convergence of Z-Averaged Perturbation Theory (ZAPT)", Journal of Chemical Physics 128, 74107 (2008).
1173. Y. Wang, B. Quillian, P. Wei, Y. Xie, C. S. Wannere, R. B. King, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Planar, Twisted, and Trans Bent: Conformational Flexibility of Neutral Diboranes", Journal of the American Chemical Society 130, 3299 (2008).
1174. X. Zhang, Q. Li, Y. Xie, R. B. King, and H. F. Schaefer, "A Carbonyl Group Bridging Four Metal Atoms in a Cluster: The Remarkable Case of Co4(CO)11", European Journal of Inorganic Chemistry 2158, 0 (2008).
1175. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Homoleptic Mononuclear and Binuclear Osmium Carbonyls Os(CO)n (n=5,4,3) and Os2(CO)n (n=9,8): Comparison with the Iron Analogues", Inorganic Chemistry 47, 3869 (2008).
1176. J. W. Dicke, N. J. Stibrich, and H. F. Schaefer, "V(CO)^+_7: A Capped Octahedral Structure Completes the 18-Electron Rule", Chemical Physics Letters 456, 13 (2008).
1177. Q. Luo, Q.-S. Li, Z. Yu, Y. Xie, R. B. King, and H. F. Schaefer, "Bonding of Seven Carbonyl Groups to a Single Metal Atom: Theoretical Study of M(CO)n (M=Ti, Zr, Hf; n=7,6,5,4)", Journal of the American Chemical Society 130, 7756 (2008).
1178. X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Dimetallocene Carbonyls: The Limits of the 18-Electron Rule and Metal-Metal Multiple Bonding in Highly Unsaturated Molecules of the Early Transition Metals", Journal of Molecular Structure 890, 184 (2008).
1179. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Cyclobutadiene Iron Carbonyls: Triplet Structures, Four-Electron Bridging Carbonyl Groups, and Perpendicular Structures", Organometallics 27, 3113 (2008).
1180. L. D. Speakman, J. M. Turney, and H. F. Schaefer, "Toward the Observation of Quartet States of the Ozone Radical Cation: Insights from Coupled Cluster Theory", Journal of Chemical Physics 128, 214302 (2008).
1181. J. D. Zhang, Z. Chen, and H. F. Schaefer, "Electron Attachment to the Hydrogenated Watson-Crick Guanine-Cytosine Base Pair (GC+H): Conventional and Proton Transferred Structures", Journal of Physical Chemistry A 112, 6217 (2008).
1182. B. Galabov, S. Illieva, B. Hadjieva, Y. Atanassov, and H. F. Schaefer, "Predicting Reactivities of Organic Molecules: Theoretical and Experimental Studies on the Aminolysis of Phenyl Acetates", Journal of Physical Chemistry A 112, 6700 (2008).
1183. Q.-S. Li, Z. Pu, Y. Xie, and H. F. Schaefer, "The Potential Surfaces for P5H6* and P5(Me)6+ May be Less Complicated than Anticipated", Journal of the American Chemical Society 130, 9380 (2008).
1184. R. Hoffman, P. R. Schleyer, and H. F. Schaefer, "An Appeal for More Realism in the Matter of Predicting Molecules", Angewandte Chemie International Edition 47, 7164 (2008).
1185. J. Gu, J. Wang, J. Leszczynski, Y. Xie, and H. F. Schaefer, "To Stack or Not to Stack? Performance of a New Density Functional for the Uracil and Thymine Dimers", Chemical Physics Letters 459, 164 (2008).
1186. B. Galabov, V. Nikolova, J. J. Wilke, H. F. Schaefer, and W. D. Allen, "Origin of the Sn2 Benzylic Effect", Journal of the American Chemical Society 130, 9887 (2008).
1187. G. Czako, E. Matyus, A. C. Simmonett, A. G. Csaszar, W. D. Allen, and H. F. Schaefer, "Anchoring the Absolute Proton Affinity Scale", Journal of Chemical Theory and Computation 4, 1220 (2008).
1188. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Binuclear Cyclopentadienylrhenium Carbonyl Derivatives: Metal-Metal Multiple Bonds and Agnostic Hydrogen Atoms", Inorganic Chemistry 47, 6779 (2008).
1189. X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Beyond the Metal-Metal Triple Bond in Binuclear Cyclopentadienyl Chromium Carbonyl Chemistry", J. Chem. Soc. (London) Dalton Transactions 4805, 0 (2008).
1190. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Benzene Manganese Carbonyls: Comparison with Isoelectronic Cyclopentadienyliron and Cyclobutadienecobalt Derivatives", Organometallics 27, 4572 (2008).
1191. A. Y. Timoshkin and H. F. Schaefer, "From Charge Transfer Complexes to Nanorods", Centennial Feature Article, J. Phys. Chem. C 112, 13816 (2008).
1192. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Formal Chromium-Chromium Triple Bonds and Bent Rings in Binuclear Cycloheptatrienylchromium Carbonyls", J. Organomet. Chem. 693, 3201 (2008).
1193. Y. Wang, Y. Xie, P. Wei, R. B. King, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "A Stable Silicon (0) Compound with a Si = Si Double Bond", Science 321, 5892 (2008).
1194. A. Y. Timoshkin and H. F. Schaefer, "Theoretical Studies of [MYR2]n Isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3). Structures and Energetics of Monomeric and Dimeric Compounds (n = 1, 2)", Sason Shaik Special Issue, J. Phys. Chem. 112, 13180 (2008).
1195. G. Fortman, D. Isrow, J. E. McDonough, P. R. Schleyer, H. F. Schaefer, B. Scott, G. J. Kubas, T. Kegl, F. Ungvary, and C. D. Hoff, "Kinetic and Thermodynamic Studies of the Reactivity of Trimethylsilyldiazomethane with HMo(CO)3(C3R5). (R=H, Me). Estimation of the Mo-N2CH2SiMe3 Bond Strength and Experimental Determination of the Enthalpy of Formation of Trimethylsilyldiazomethane", Organometallics 27, 4873 (2008).
1196. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Bis(Cycloheptatrienyl) Derivatives of the First Row Transition Metals: Variable Hapticity of the Cycloheptatrienyl Ring", European J. Inorg. Chem. 3698, 0 (2008).
1197. R. Zou, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unexpected Direct Iron-Fluorine Bonds in Trifluorophosphine Iron Complexes: An Alternative to Bridging Trifluorophosphine and Difluorophosphido Groups", Chem. Eur. J. 14, 1149 (2008).
1198. B. Peng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Trinuclear Ruthenium Carbonyls: Large Structural Differences between Analogous Carbonyl Derivatives of the First , Second, and Third Row Transition Metals", J. Chem. Soc. (London) Dalton Transactions 6977, 0 (2008).
1199. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Mononuclear and Binculear Rhenium Carbonyl Nitrosyls: Comparison with their Manganese Analogues", Inorg. Chem. 47, 9836 (2008).
1200. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Binuclear Cyclopentadienylosmium Carbonyl Derivatives: Comparison with their Iron Analogues", Organometallics 27, 5921 (2008).
1201. A. Yu. Sokolov, N. J. Stibrich, and H. F. Schaefer, "O3 Molecular Structures: Examples of the Importance of Electron Correlation", Rudolf Zahradnik Special Issue, Coll. Czech. Chem. Comm.
1202. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Heptacarbonyldiosmium and Hexacarbonyldiosmium: Two Highly Unsaturated Binuclear Osmium Carbonyls", Zvonimir Maksic Special Issue, Croatica Chimica Acta
1203. G.-L. Song, Z. H. Li, Z.-P. Liu, X.-M. Cao, W. Wang, K.-N. Fan, Y. Xie, and H. F. Schaefer, "Local Hybrid Divide-and-Conquer Method for the Computation of Larger Molecules", J. Chem. Theory Comput. 4, 2049 (2008).
1204. Y. Wang, Y. Xie, P. Wei, R. B. King, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Carbene-Stabilized Diphosphorus", J. Amer. Chem. Soc. 130, 14971 (2008).
1205. J. C. Hargis, F. A. Evangelista, J. B. Ingels, and H. F. Schaefer, "Short Intramolecular Hydrogen Bonds: Derivatives of Malonaldehyde with Symmetrical Substituents", J. Amer. Chem. Soc. 130, 17471 (2008).
1206. B. Peng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Electron Accepting Abilities of Arylborane Derivatives: Effect of Fluorine Substituents", Werner Kutzelnigg Special Issue, Chemical Physics
1207. H. M. Jaeger, H. F. Schaefer, and C. E. Dykstra, "The N2-Benzene Tethered Top", J. Mol. Struct.
1208. X. Feng, Q.-S. Li, J. Gu, F. A. Cotton, Y. Xie, and H. F. Schaefer, "Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene", J. Phys. Chem.
1209. A. C. Simmonett, H. F. Schaefer, and W. D. Allen, "Enthalpy of Formation and Anharmonic Force Field of Diacetylene", J. Chem. Phys.
1210. Y. Liu, P. Yang, J. Yu, X.-J. Yang, J. D. Zhang, Z. Chen, and H. F. Schaefer, "Sodium and Magnesium Complexes with Dianionic -Diimine Ligands", Organometallics 27, 5830 (2008).
1211. J. Yu, X.-J. Yang, Y. Liu, Z. Pu, Q.-S. Li, Y. Xie, H. F. Schaefer, and B. Wu, "Dinuclear Versus Mononuclear Zinc Compounds From Reduction of LZnCl2 (L = -Diimine Ligands): Effects of the Ligand Substituent, Reducing Agent and Solvent", Organometallics 27, 5800 (2008).
1212. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Iron Carbonyl Thiocarbonyls: Effect of Substituting a Thiocarbonyl Group for a Carbonyl Group in Mononuclear and Binuclear Iron Carbonyl Derivatives", Inorg. Chem.
1213. X. Feng, C. Xie, Z. Liu, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Homoleptic Rhodium Carbonyls: Structures, Energetics, and Vibrational Spectra", J. Chem. Soc. (London) Dalton Trans.
1214. M. C. Lind, F. C. Pickard, J. B. Ingels, H. M. Jaeger, A. Paul, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the HSiN � HNSi System in its Ground Electronic State", J. Chem. Phys.
1215. R. H. Duncan Lyngdoh and H. F. Schaefer, "Elementary Lesions in DNA Subunits: Electron, Hydrogen Atom, Proton and Hydride Transfers", Accounts Chem. Res.
1216. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Highly Unsaturated Dimetal Hexacarbonyls of Manganese and Rhenium: Alternatives to a Formal Metal-Metal Quintuple Bond", Frank E. Harris Special Issue, Int. J. Quantum Chem.
1217. B. Peng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "From Two-Electron via Four-Electron to Six-Electron Donor Carbonyl Groups in Trinuclear Derivatives of the Oxophilic Metal Niobium", J. Chem. Soc. (London) Dalton Trans.
1218. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Vanadium Carbonyl Nitrosyls: The Carbonyl Nitrosyl Chemistry of an Oxophilic Early Transition Metal", Eur. J. Inorg. Chem.
1219. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Interplay between Metal-Metal Bonds, Four-Electron Donor Carbonyl Groups, and Five-Electron Donor Nitrosyl Groups in Highly Unsaturated Binuclear Rhenium Carbonyl Nitrosyls", Kimihiko Hirao Special Issue, Int. J. Quantum Chem.
1220. X.-M. Liu, C.-Y. Qang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Diversity of Difluoroacetylene Coordination Modes Obtained by Coupling Fluorocarbyne Ligands on Binuclear Manganese Carbonyl Sites", Chem. Eur. J.