Analytic Function for the H + CH3 CH4 Potential Energy Surface
Journal of Chemical Physics
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
Ronald J. Duchovic, W L. Hase, and H B. Schlegel (1984).
Analytic Function for the H + CH3 CH4 Potential Energy Surface. Journal of Chemical Physics.88 (7), 1339-1347.