THE CHEMICAL-BONDS IN CUH, CU-2, NIH, AND NI-2 STUDIED WITH MULTICONFIGURATIONAL 2ND-ORDER PERTURBATION-THEORY

被引：72

作者：

POUAMERIGO, R ^{[1
]}

MERCHAN, M ^{[1
]}

NEBOTGIL, I ^{[1
]}

MALMQVIST, PA ^{[1
]}

ROOS, BO ^{[1
]}

机构：

[1] CHEM CTR LUND,DEPT THEORET CHEM,S-22100 LUND,SWEDEN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 06期

关键词：

D O I：

10.1063/1.467411

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：

The performance of multiconfigurational second order perturbation theory has been analyzed for the description of the bending in CuH, Cu-2, NiH, and Ni-2. Large basis sets based on atomic natural orbitals (ANOS) were employed. The effects of enlarging the active space and including the core-valence correlation contributions have also been analyzed. Spectroscopic constants have been computed for the corresponding ground state. The Ni-2 molecule has been found to have a 0(g)(+) ground state with a computed dissociation energy of 2.10 eV, exp. 2.09 eV, and a bond distance of 2.23 Angstrom. The dipole moments of NiH and CuH are computed to be 2.34 (exp. 2.4+/-0.1) and 2.66 D, respectively.

引用

页码：4893 / 4902

页数：10

共 54 条

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