Semiclassical reaction-path methods applied to calculate the tunneling splitting in ammonia

Franklin B. Brown, Susan C. Tucker, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

The small-curvature semiclassical adiabatic (SCSA) approximation, which is based on a reaction-path Hamiltonian, is used to calculate the rate of interconversion of the ammonia invertomers. In these calculations, we employ two realistic potential energy surfaces for which accurate tunneling splittings have been calculated previously. The semiclassical method is shown to be accurate within 16% for this prototype quantal isomerization rate.

Original languageEnglish (US)
Pages (from-to)4451-4455
Number of pages5
JournalThe Journal of chemical physics
Volume83
Issue number9
DOIs
StatePublished - 1985

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