Journal or Book Title
Journal of Chemical Physics
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.
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.
American Institute of Physics
Olson, Ryan M. and Gordon, Mark S., "Isomers of Au8" (2007). Chemistry Publications. 487.