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Title: 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

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley Lab., CA (USA)
OSTI Identifier:
6087959
Report Number(s):
LBL-12842; CONF-8106160-1
ON: DE82000773
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Conference
Resource Relation:
Conference: American conference on theoretical chemistry, Boulder, CO, USA, 21 Jun 1981
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL REACTION KINETICS; MATHEMATICAL MODELS; POLYATOMIC MOLECULES; DYNAMICS; DECOMPOSITION; HAMILTONIANS; SEMICLASSICAL APPROXIMATION; CHEMICAL REACTIONS; KINETICS; MATHEMATICAL OPERATORS; MECHANICS; MOLECULES; QUANTUM OPERATORS; REACTION KINETICS; 400201* - Chemical & Physicochemical Properties

Citation Formats

Cerjan, C.J., Shi, S., and Miller, W.J. 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. United States: N. p., 1981. Web.
Cerjan, C.J., Shi, S., & Miller, W.J. 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. United States.
Cerjan, C.J., Shi, S., and Miller, W.J. Mon . "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". United States.
@article{osti_6087959,
title = {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},
author = {Cerjan, C.J. and Shi, S. and Miller, W.J.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1981},
month = {6}
}

Conference:
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