Document Type

Article

Publication Date

6-1982

Publication Source

Chemical Physics Letters

Volume

89

Issue

2

Inclusive pages

120-125

DOI

10.1016/0009-2614(82)83386-1

Peer Reviewed

yes

Abstract

Ab initio calculations on CH4 → CH3 + H were performed at the MP4/6-31G** level including all single, double triple and quadruple excitations. Although triple excitations have little effect on the dissociation energy, they are very important in the 2–3 Å range. The potential curve appears to rise more sharply than a Morse curve in this region. Correlation effects are not important for the HCH angle optimization.

Disciplines

Chemistry

Included in

Chemistry Commons

Share

COinS