Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction

Jingzhi Pu, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

Abstract

A combination of canonical variational transition-state-theory and multidimensional tunneling was used to test three implicit potential energy surfaces with specific reaction parameters (SRP) that were developed in a previous study for reaction R1. Kinetic isotope effects (KIEs) for various isotopic versions of the reaction CH4+H↔CH3+H2 involving deuterated methane, deuterium, and muounium atom were investigated. The resultant data were analyzed in detail.

Original languageEnglish (US)
Pages (from-to)10675-10687
Number of pages13
JournalJournal of Chemical Physics
Volume117
Issue number23
DOIs
StatePublished - Dec 15 2002

Fingerprint Dive into the research topics of 'Tests of potential energy surfaces for H+CH<sub>4</sub>↔CH<sub>3</sub>+H<sub>2</sub>: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction'. Together they form a unique fingerprint.

Cite this