Computational Study of Nonadiabatic Effects in Atom-Molecule Reactive Scattering.
Abstract
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 F+H2(V=0) and H+H2(V=1), 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 K+H 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)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 10, 1980
- Accession Number
- ADA094511
Entities
People
- Michael J. Redmon
Organizations
- Battelle Memorial Institute