Tunneling in the presence of a bath. A generalized transition state theory approach

D. G. Truhlar, Y. P. Liu, G. K. Schenter, B. C. Garrett

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Abstract

In this article we propose a new approximation for incorporating tunneling into variational transition state theory when the critical degrees of freedom are coupled to a bath. The new approximation is based on a canonically averaged mean-shape potential which can be evaluated from the bath contribution to the potential of mean force as a function of temperature. The new approximation is applied to a polyatomic organic reaction in which some low-frequency nodes are treated as a bath and a model reaction in solution.

Original languageEnglish (US)
Pages (from-to)8396-8405
Number of pages10
JournalJournal of physical chemistry
Volume98
Issue number34
DOIs
StatePublished - Jan 1 1994

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