
Article
Does Methane Invert through Square Planar?
Journal of the American Chemical Society
(1993)
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.
Disciplines
Publication Date
August 1, 1993
Citation Information
Mark S. Gordon and Michael Schmidt. "Does Methane Invert through Square Planar?" Journal of the American Chemical Society Vol. 115 Iss. 16 (1993) Available at: http://works.bepress.com/mark_gordon/129/
Reprinted (adapted) with permission from Journal of the American Chemical Society 115 (1993): 7486, doi:10.1021/ja00069a056. Copyright 1993 American Chemical Society.