TITLE

Harmonic and anharmonic rate constants and transmission coefficients obtained from ab initio data

AUTHOR(S)
Isaacson, Alan D.
PUB. DATE
September 1997
SOURCE
Journal of Chemical Physics;9/8/1997, Vol. 107 Issue 10, p3832
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Studies the harmonic and anharmonic rate constants and transmission coefficients obtained from ab initio data. Development of a potential energy surface in the vicinity of the reaction path; use of perturbation theory through second order for cubic terms and first order for quartic terms; Calculation of transmission coefficients and thermal rate constants.
ACCESSION #
4246824

 

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