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All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters

✍ Scribed by Xiang-jun Kuang; Xin-qiang Wang; Gao-bin Liu

Book ID
106240454
Publisher
Springer-Verlag
Year
2010
Tongue
English
Weight
710 KB
Volume
17
Category
Article
ISSN
1610-2940

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A one-component relativistic method, based on the Douglas-Kroll transformation, is combined with the Fock-space coupledcluster method for treating electron correlation. The method is applied to the gold atom. the AuH molecule, and their ions. Excitation energies, ionization potentials, electron affi