Isomers of Au8

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2007-01-01
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Olson, Ryan
Gordon, Mark
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Chemistry

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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.

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

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Mon Jan 01 00:00:00 UTC 2007
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