Parametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 K

Jingzhi Pu, Donald G. Truhlar

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74 Scopus citations

Abstract

Four implicit potential energy surfaces with specific reaction parameters (SRP) were derived for the reaction CH4+H→CH3+H2 based on hybrid HF density functional theory and multi-coefficient correlation methods. The parametrizations of three of the surfaces were also designed to reproduce the experimental reaction energy, which was estimated from experiment to be 3.3 kcal/mol by using reassessed thermodynamics data for the methyl group.

Original languageEnglish (US)
Pages (from-to)1468-1478
Number of pages11
JournalJournal of Chemical Physics
Volume116
Issue number4
DOIs
StatePublished - Jan 22 2002

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