Applications of a simple dynamical model to the reaction-path Hamiltonian: tunneling corrections to rate constants, product-state distributions, line widths of local-mode overtones, and mode specificity in unimolecular decomposition
Conference
·
OSTI ID:6087959
A simple, but often reasonably accurate dynamical model - a synthesis of the semiclassical perturbtion (SCP) approximation of Miller and Smith and the infinite order sudden (IOS) approximation - has been shown previously to take an exceptionally simple form when applied to the reaction path Hamiltonian derived by Miller, Handy, and Adams. This paper shows how this combined SCP-IOS reaction path model can be used to provide a simple but comprehensive description of a variety of phenomena in the dynamics of polyatomic molecules.
- Research Organization:
- Lawrence Berkeley Lab., CA (USA)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 6087959
- Report Number(s):
- LBL-12842; CONF-8106160-1; ON: DE82000773
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
DECOMPOSITION
DYNAMICS
HAMILTONIANS
KINETICS
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULES
POLYATOMIC MOLECULES
QUANTUM OPERATORS
REACTION KINETICS
SEMICLASSICAL APPROXIMATION
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
DECOMPOSITION
DYNAMICS
HAMILTONIANS
KINETICS
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULES
POLYATOMIC MOLECULES
QUANTUM OPERATORS
REACTION KINETICS
SEMICLASSICAL APPROXIMATION