Isomers of Au8

Using newly developed correlation consistent basis sets for gold, the relative energies for the neutral Au8 geometric 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 pertur...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 126; no. 21; p. 214310
Main Authors Olson, Ryan M, Gordon, Mark S
Format Journal Article
LanguageEnglish
Published United States 07.06.2007
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Summary:Using newly developed correlation consistent basis sets for gold, the relative energies for the neutral Au8 geometric 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 Au8 structures 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.
ISSN:0021-9606
DOI:10.1063/1.2743005