Computational study of nonadiabatic effects in atom-molecule reactive scattering. Final report, 15 March 1979-1 October 1980

Technical Report · Wed Dec 10 04:00:00 EST 1980

OSTI ID:5799980

Redmon, M J

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)

• Research Organization: Battelle Columbus Labs., OH (USA)
• OSTI ID: 5799980
• Report Number(s): AD-A-094511
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
ATOMS
CHEMICAL REACTION KINETICS
COLLISIONS
KINETICS
MEASURING METHODS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
QUENCHING
REACTION KINETICS
RESEARCH PROGRAMS
SCATTERING
SURFACES