TY - JOUR
T1 - Relativistic all-electron coupled-cluster calculations on the gold atom and gold hydride in the framework of the douglas-kroll transformation
AU - Kaldor, Uzi
AU - Heß, Bernd A.
N1 - Funding Information:
BAH acknowledgess upport by the Deutsche For-schungsgemeinschaft in the framework of the ‘Schwerpunkt Relativistische Effekte’ and by the Fonds der Chemischen Industrie. UK was supported by the Israel ScienceF oundation and by the US-Israel Binational ScienceF oundation.
PY - 1994/11/18
Y1 - 1994/11/18
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0003034924&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(94)01139-7
DO - 10.1016/0009-2614(94)01139-7
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AN - SCOPUS:0003034924
SN - 0009-2614
VL - 230
SP - 1
EP - 7
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -