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 · Thu Jun 10 00:00:00 EDT 1982 · J. Phys. Chem.; (United States)

OSTI ID:6525254

Cerjan, C J; Shi, S; Miller, W H

A simple but often reasonably accurate dynamical model--a synthesis of the semiclassical perturbation (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
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6525254
• Report Number(s): CONF-8106160-
• Journal Information: J. Phys. Chem.; (United States), Vol. 86:12; Conference: American conference on theoretical chemistry, Boulder, CO, USA, 21 Jun 1981
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CHEMICAL REACTIONS
MATHEMATICAL MODELS
POLYATOMIC MOLECULES
DYNAMICS
HAMILTONIANS
HYDROGEN
PERTURBATION THEORY
PROBABILITY
SEMICLASSICAL APPROXIMATION
SUDDEN APPROXIMATION
ELEMENTS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULES
NONMETALS
QUANTUM OPERATORS
400201* - Chemical & Physicochemical Properties
657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics