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The interaction of oxygen with small gold clusters

Varganov, Sergey A.; Olson, Ryan M.; Gordon, Mark S.; Metiu, Horia


Presented in this work are the results of a quantum chemical study of oxygen adsorption on small Aun and Au−n (n=2,3) clusters. Density functional theory(DFT), second order perturbation theory (MP2), and singles and doubles coupled clustertheory with perturbative triples [CCSD(T)] methods have been used to determine the geometry and the binding energy of oxygen to Aun. The multireference character of the wave functions has been studied using the complete active space self-consistent field...[Show more]

CollectionsANU Research Publications
Date published: 2003-08-01
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1587115


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