Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

8-1993

Journal or Book Title

Journal of the American Chemical Society

Volume

115

Issue

16

First Page

7486

Last Page

7492

DOI

10.1021/ja00069a056

Abstract

MCSCF calculations using a triple-t basis set augmented with diffuse and polarization functions are used to probe that part of the singlet methane potential energy surface that pertains to the inversion of CH4 from one t~trahedral structure t.o another. The true inversion transition state is found to have a distorted C, structure, quite different both ge?me.tncally ~nd energetically from the previously presumed square planar saddle point. At the secondorder configuration mte.ractl~n.level of theory, the barrier to inversion is predicted to be just 7-8 kcaljmol higher in energy than the bond diSSOCiation energy for the first C-H bond cleavage in methane.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 115 (1993): 7486, doi:10.1021/ja00069a056. Copyright 1993 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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