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

Journal Article · Mon Mar 01 00:00:00 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), Vol. 76:5
• Country of Publication: United States
• Language: English

Related Subjects

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