Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2007

Journal or Book Title

Journal of Chemical Physics

Volume

126

First Page

1

Last Page

6

DOI

10.1063/1.2743005

Abstract

Using newly developed correlation consistent basis sets for gold, the relative energies for the neutral Au8geometric isomers have been re-evaluated and the vertical ionization potentials calculated. The results using the correlation consistent basis sets show that second-order Moller-Plesset perturbation theory calculations strongly favor nonplanar Au8structures for all basis sets that were employed. However, the general trend at the coupled cluster singles and doubles with perturbative triples level of theory is to increasingly favor planar structures as the basis set is improved. The effects of basis set and the effects of core-valence correlation are discussed.

Comments

The following article appeared in Journal of Chemical Physics 126 (2007): 214310, and may be found at doi:10.1063/1.2743005.

Rights

Copyright 2007 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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