Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical

Bruce C. Garrett, Tomi Joseph, Thanh N. Truong, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

117 Scopus citations

Abstract

The large-curvature semiclassical ground-state tunneling approximation, version 3 (abbreviated LCG3) has been implemented for variational transition state theory calculations on systems with more than three atoms. It is illustrated by applications to the hydrogen and deuterium atom transfer reactions of CH3 with H2, D2, and HD and to a six-body model of the reaction of CH3 with benzene to produce CH4 and a phenyl radical.

Original languageEnglish (US)
Pages (from-to)271-293
Number of pages23
JournalChemical Physics
Volume136
Issue number2
DOIs
StatePublished - Sep 15 1989

Bibliographical note

Funding Information:
This work was supportedin part by the US De-partmenot f Energy,O ffice of BasicE nergyS ciences.

Fingerprint

Dive into the research topics of 'Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical'. Together they form a unique fingerprint.

Cite this