Semiclassical tunneling calculations

Bruce C. Garrett, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

215 Scopus citations

Abstract

We show that a semiclassical approximation for calculating thermally averaged transition-state-theory transmission coefficients for realistic effective potential energy barriers for a separable reaction coordinate generally provides accuracy of 10% or better compared to accurate quantum mechanics for the same potential energy barrier. This error is smaller than the error generally caused by the separable approximation itself. We show how to perform the semiclassical calculations conveniently and efficiently.

Original languageEnglish (US)
Pages (from-to)2921-2926
Number of pages6
JournalJournal of physical chemistry
Volume83
Issue number22
DOIs
StatePublished - Jan 1 1979

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