✦ LIBER ✦

Relativistic all-electron coupled-cluster calculations on the gold atom and gold hydride in the framework of the douglas-kroll transformation

✍ Scribed by Uzi Kaldor; Bernd A. Heß

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 589 KB
Volume: 230
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01139-7

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✦ Synopsis

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 affinities and bond energies are calculated. Good agreement with experiment is obtained.