Semiclassical multichannel branching model for describing state-specific unimolecular decomposition and other dynamical processes in polyatomic molecular systems

Journal Article · Sun Feb 28 23:00:00 EST 1982 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.443270· OSTI ID:5565694

Waite, B A; Miller, W H

A semiclassical multichannel branching model is developed and applied to various dynamical phenomena in polyatomic molecular systems. The model is based on the reaction path Hamiltonian of Miller, Handy, and Adams (J. Chem. Phys. 72,99 (1980)) and also utilizes the semiclassical perturbation-infinite order sudden approximation of Miller and Shi (J. Chem. Phys. 75, 2258 (1981)) for describing vibrational inelasticity along the reaction path. Specific applications of the model are made to state-specific unimolecular decomposition, energy level splitting in multidimensional double-well potentials, and to reaction probabilities along reaction paths with multiple transition states.

• Research Organization: Department of Chemistry, and Materials and Molecular Research Division of the Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 5565694
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 76:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
DECOMPOSITION
KINETICS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULES
POLYATOMIC MOLECULES
REACTION KINETICS
SUDDEN APPROXIMATION