Title

Analytic Function for the H + CH3  CH4 Potential Energy Surface

Document Type

Article

Publication Date

3-1984

Publication Source

Journal of Chemical Physics

Volume

88

Issue

7

Inclusive pages

1339-1347

DOI

10.1021/j150651a021

Peer Reviewed

yes

Abstract

An analytic function for the ground electronic state CHI s .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 MP4/6-3 1G** level. The proposed general symmetric analytic potential is suitable for use in quasiclassical trajectory studies of the CH4 s CH3 + .H reaction

Disciplines

Chemistry

 
 

Link to Original Published Item

http://pubs.acs.org/doi/pdf/10.1021/j150651a021