Computational Study of Nonadiabatic Effects in Atom-Molecule Reactive Scattering.
Final rept. 15 Mar 79-1 Oct 80,
BATTELLE COLUMBUS LABS OH
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This report describes a research program that attempts to bring together the computational tools necessary for studying nonadiabatic transitions in atom-diatomic molecule collisions. Recent results, including rate constants for state-to state reactions involving FH2V0 and HH2V1, are presented. Systematic approaches to fitting potential energy surfaces obtained from ab initio quantum chemistry are investigated. A practical formalism for accurately treating nonadiabatic electronic couplings is developed, and tested in an application to electronic quenching in KH collisions. It is argued that these developments provide the theoretical tools necessary for a computational study of rotational, vibrational and electronic transitions in selected atom-diatomic molecule reactions. Author
- Atomic and Molecular Physics and Spectroscopy