Contact Information
Justin Ingels
Center for Computational Chemistry
1004 Cedar St.
The University of Georgia
Athens, GA 30605
706-542-7747
ingels@ccc.uga.edu
Research Interests
- OH + HNO3 to form H2O + NO3: This entails the
accurate determination of the reactant, product, and transition state structures and
energies to obtain the barrier to reaction. Currently, the actual geometry of the
transition state is a much debated experimental and theoretical topic.
- OH + O3 to form HO2 + O2: A DMBE
potential energy surface has been reported giving a barrier height of 1.056 kcal mol-1.
This research will focus on finding the van der Waal's local minimum of the reactants, a
transition state, and an absolute minimum along this potential energy surface.
- HCP Excited States: High level ab initio methods are being employed to construct excited state
potential energy surfaces as a function of bond angles for isomerization as well as for
bond stretches for dissociation. This study utilizes equation-of-motion coupled cluster and
multi-reference configuration interaction methods.
SETCA 2005 Abstract
- HPSi Isomerization: In this case there is no reported experimental evidence regarding the existence of HPSi.
The obvious question then is why can other isovalent compounds such as HCP, HCN, and HSiN be
characterized experimentally while HPSi remains a mysery. It is the intention of this project to
accurately determine stationary points on the ground and excited potential surfaces and, hopefully,
shed some light on this mystery.
- Percyanonapthlaene: The Great Anion Project is an ongoing project in this group focusing on the
determination of electron affinities for a large number of molecules. I am determining values
for percyanobenzene in collaboration with Andy Simmonett who is determining values for percyanonapthalene.
- Theoretical Development: To learn more about my involvement with development and programming visit the
web page for the CCC Programming Club
Publications
Papers
"The Remarkable Electron Accepting Properties of the Simplest Benzenoid Cyanocarbons: Hexacyanobenzene, Octacyanonaphthalene and Decacyanoanthracene," X. Zhang, Q. Li, J. B. Ingels, A. C. Simmonett, S. E. Wheeler, Y. Xie, R. B. King, H. F. Schaefer III and F. A. Cotton, Chem. Comm. 7, 758 (2006).
View Paper
"Characterization of Singlet Ground and Low-Lying Electronic Excited States of Phosphaethyne and Isophosphaethyne," J. B. Ingels, J. M. Turney, N. A. Richardson, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 125, 104306 (2006).
View Paper
"Cl-C-SiCl3 Isolation and Idenfification of an Unusually Stable Triplet Carbene," P. R. Schreiner, H. P. Reisenauer, W. D. Allen, and J. B. Ingels (in preparation)
"Short Intramolecular Hydrogen Bonds: Derivatives of Malonaldehyde with Symmetrical Substituents," J. C. Hargis, F. A. Evangelista, J. B. Ingels, and H. F. Schaefer III (in preparation)
"Conformers of Gaseous Serine," J. B. Ingels, A. G. Csaszar, W. D. Allen, and H. F. Schaefer III (in preparation)
"The Isomerization of the Yet to be Experimentally Determined HSiP," J. B. Ingels, J. M. Turney, Y. Yamaguchi, and H. F. Schaefer III (in preparation)
Posters
"Characterization of the Ground and Several Low-Lying Singlet Excited States of HCP," Meeting of the Southeast Theoretical Chemistry Association (SETCA), University of Tennessee, June 17-19, 2005.
"Cl-C-SiCl3 Isolation and Idenfification of an Unusually Stable Triplet Carbene," Meeting of the Southeast Theoretical Chemistry Association (SETCA), Emory University, May 19-20, 2006.
Education
B.S. Chemistry, 2004, Northwest Missouri State University
Ph.D. Chemistry, expected Spring 2008, University of Georgia
Research Under Direction of Prof. Henry Schaefer III
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