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

doi:10.1063/1.1518471

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

Chemistry (Twin Cities)

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

45 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 language	English (US)
Pages (from-to)	10675-10687
Number of pages	13
Journal	Journal of Chemical Physics
Volume	117
Issue number	23
DOIs	https://doi.org/10.1063/1.1518471
State	Published - Dec 15 2002

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10.1063/1.1518471

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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.",

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AB - 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.

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

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