Classical trajectory models for electronically nonadiabatic collision processes: A classical valence bond model for electronic degrees of freedom

Journal Article · Mon Jun 01 04:00:00 EDT 1981 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.441050· OSTI ID:6352958

Miller, W H; Orel, A E

A classical interpretation of the Dirac--Van Vleck spin version of valence bond theory is used to obtain a classical model for electronic degrees of freedom within the valence bond framework. The approach is illustrated by deriving the explicit forms of the classical Hamiltonians, involving electronic and heavy particle degrees of freedom, for the H--H/sub 2/, F--H/sub 2/, and O--H/sub 2/ systems. It is also shown how the initial conditions for both electronic and heavy particle degrees of freedom are chosen to carry out a classical trajectory simulation of collision processes. The attractive feature of this model is that it is as easily applicable to electronically nonadiabatic processes as it is to adiabatic ones.

• Research Organization: Department of Chemistry and Materials and Molecular Research Division of the Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 6352958
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 74:11; ISSN JCPSA
• 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
CLASSICAL MECHANICS
COLLISIONS
ELECTRONIC STRUCTURE
ELEMENTS
FLUORINE
HALOGENS
HYDROGEN
MECHANICS
MOLECULE COLLISIONS
NONMETALS
OXYGEN