Analytic function for the H + CH3 ⇄ CH4 potential energy surface

Ronald J. Duchovic, William L. Hase, H. Bernhard Schlegel

Research output: Contribution to journalArticle

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Abstract

An analytic function for the ground electronic state CH4 ⇄ ·CH3 + •H potential energy surface is proposed. This model makes use of a switching-function formalism and is based on both spectroscopic data and ab initio calculations at the MP4/6-31G** level. The proposed general symmetric analytic potential is suitable for use in quasiclassical trajectory studies of the CH4 ⇄ ·CH3 + •H reaction.

Original languageEnglish
Pages (from-to)1339-1347
Number of pages9
JournalJournal of physical chemistry
Volume88
Issue number7
DOIs
StatePublished - 1984

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