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

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

doi:10.1063/1.449064

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

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

28 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 language	English (US)
Pages (from-to)	4451-4455
Number of pages	5
Journal	The Journal of chemical physics
Volume	83
Issue number	9
DOIs	https://doi.org/10.1063/1.449064
State	Published - 1985

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10.1063/1.449064

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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.",

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AB - 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.

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

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