Applications of ab initio electronic structure theory to reactive and non-reactive potential energy surfaces. Particular emphasis on understanding the kinetics of combustion.
Biography
Education
- 1979 California Institute of Technology, Ph.D. in Chemistry
- 1973 Wesleyan University, B.A. in Chemistry and Mathematics
Employment
- 2007 - Present Argonne Distinguished Fellow, Chemical Sciences and Engineering Division
- 1998 - 2007 Senior Scientist, Chemistry Division, Argonne National Laboratory
- 1992 - 1993 Visiting Fellow, Joint Institute for Laboratory Astrophysics, Boulder, CO
- 1984 - 1998 Scientist, Chemistry Division, Argonne National Laboratory
- 1979 - 1984 Assistant Scientist, Chemistry Division, Argonne National Laboratory
- 1978 - 1979 National Science Foundation National Needs Fellow, Carnegie-Mellon University
Selected Publications
- Accurate Anharmonic Zero Point Energies for some Combustion Related Species from Diffusion Monte Carlo
L. B. Harding, Y. Georgievskii, and S. J. Klippenstein, J. Phys. Chem. A 121, 4334-4340 (2017)
- Time Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor
Daniel P. Zaleski, Lawrence B. Harding, Stephen J. Klippenstein and Branko Ruscic, J. Phys. Chem. Letts. 8, 6180-6188 (2017)
- Comparison of Multireference Configuration Interaction Potential Energy Surfaces for H + O2 → HO2: The Effect of Internal Contraction
L. B. Harding, S. J. Klippenstein, H. Lischka, R. Shepard, Theo. Chem. Accts. 133, 1429 (2013)
- Separability of Tight and Roaming Pathways for Molecular Decomposition
L. B. Harding, S. J. Klippenstein, and A. W. Jasper, J. Phys. Chem. A 116, 6967-6982 (2012)
- Ab Initio Methods for Reactive Potential Surfaces
L. B. Harding, S. J. Klippenstein, and A. W. Jasper, Phys. Chem. Chem. Phys. 9, 4055-4070 (2007)