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Article
Isomers of Au8
Journal of Chemical Physics
  • Ryan M. Olson, Iowa State University
  • Mark S. Gordon, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2007
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
Citation Information
Ryan M. Olson and Mark S. Gordon. "Isomers of Au8" Journal of Chemical Physics Vol. 126 (2007) p. 1 - 6
Available at: http://works.bepress.com/mark_gordon/330/