Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

10-1994

Journal or Book Title

Journal of the American Chemical Society

Volume

116

Issue

20

First Page

9241

Last Page

9249

DOI

10.1021/ja00099a047

Abstract

Multiconfigurational wave functions were used to study the inversion processes of bicyclobutane (C4H6) and its isoelectronic congener bicyclodiazoxane (N20 2). The barriers are about 50 ( 47) and 40 (32) kcal/mol, respectively, as calculated with multireference CI (second-order multireference perturbation theory). Multiconfigurational descriptions ofthese systems with simpler GVB wave functions were also carried out. Good agreement between GVB and MCSCF is obtained for geometries. The GVB energetics are not reliable, but relative energies obtained at GVB geometries, using higher levels of theory, provide a reasonable representation of the potential energy surface.

Comments

This article is from Journal of the American Chemical Society 116 (1994): 9241, doi:10.1021/ja00099a047.

Rights

Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS