Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2006

Journal or Book Title

Journal of Chemical Physics

Volume

124

First Page

1

Last Page

2

DOI

10.1063/1.2176611

Abstract

Full geometry optimizations using both singles and doubles coupled clustertheory with perturbative triple excitations, CCSD(T), and second order multi-reference perturbation theory, MRMP2, have been employed to predict the structure of Si9H12, a cluster commonly used in calculations to represent the Si(100) surface. Both levels of theory predict the structure of this cluster to be symmetric (not buckled), and no evidence for a buckled (asymmetric) structure is found at either level of theory.

Comments

The following article appeared in Journal of Chemical Physics 124 (2006): 081105, and may be found at doi:10.1063/1.2176611.

Rights

Copyright 2006 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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