Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

7-2001

Journal or Book Title

Journal of Chemical Physics

Volume

115

Issue

4

First Page

1795

Last Page

1803

DOI

10.1063/1.1380714

Abstract

A comprehensive ab initio study of the four atom silicon carbide clusters SiC3 and Si2C2 using multiconfigurational self-consistent-field wave functions is presented. In contrast to previous studies the global minimum isomer for SiC3 is predicted to be a C∞v linear triplet with a terminal silicon atom. For Si2C2 the global minimum is a rhombic structure, in accordance with previous studies, while the linear triplet Si–C–C–Si is just 1.0 kcal mol−1 higher in energy.

Comments

The following article appeared in Journal of Chemical Physics 115 (2001): 1795, and may be found at doi:10.1063/1.1380714.

Rights

Copyright 2001 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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