PHYS 562 |
| A globally-defined potential-energy surface is necessary to perform reactive dynamics calculations. The development of specific-reaction-parameter (SRP) semi-empirical Hamiltonians has been shown to be an attractive method for the development of potential-energy surfaces for a number of reactions. The SRP method uses currently existing semi-empirical methods and reoptimizes the empirical parameters for relevant atoms with respect to ab initio calculations. However, SRP-Hamiltonians have typically been limited to a single reactive system. We have utilized this technology to investigate the H+CH4 and H+C2H6 reactive systems. Electronic structure calculations describing the abstraction and exchange reactions are reported. These calculations served as the basis for the development of an improved SRP-MSINDO Hamiltonian. Quasiclassical direct dynamics trajectory calculations are reported using the new SRP-MSINDO Hamiltonian for the H+CH4 and H+C2H6 systems and compared with experiment. The results show that the SRP Hamiltonian is accurate and valid for both reactions |
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PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster
Sci-Mix
Division of Physical Chemistry |