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. Le