Relativistic all-electron coupled-cluster calculations on Au2 in the framework of the Douglas-Kroll transformation

被引:82
作者
Hess, BA
Kaldor, U
机构
[1] Univ Erlangen Nurnberg, Lehrstuhl Theoret Chem, D-91056 Erlangen, Germany
[2] Tel Aviv Univ, Sch Chem, IL-69978 Tel Aviv, Israel
关键词
D O I
10.1063/1.480744
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We report relativistic all-electron coupled-cluster calculations on the gold dimer, using methods based on the Douglas-Kroll transformation. We use basis sets comprising up to i-type functions and study the dependence of R-e, D-e, and omega(e) on basis set size, correlation method, and basis set superposition error. It is found that the dispersion interaction (electron correlation) between the gold d shells is described satisfactorily only if basis sets with angular momenta up to at least h functions are used. Moller-Plesset calculations up to fourth order tend to underestimate the bond distance, while averaged coupled-pair functional and coupled-cluster calculations including perturbative triples converge to molecular parameters close to experiment. Correlating the 5p semicore of the gold atoms is found to have a non-negligible contribution. (C) 2000 American Institute of Physics. [S0021-9606(00)30904-7].
引用
收藏
页码:1809 / 1813
页数:5
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