AU22+ has bound excited states

被引：24

作者：

Barysz, M

Pyykkö, P

机构：

[1] Univ Helsinki, Dept Chem, FIN-00014 Helsinki, Finland

[2] Nicholas Copernicus Univ, Fac Chem, Dept Quantum Chem, PL-87100 Torun, Poland

[3] Chem Ctr Lund, S-22100 Lund, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 325卷 / 1-3期

基金：

芬兰科学院;

关键词：

D O I：

10.1016/S0009-2614(00)00649-7

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：

Quasirelativistic Douglas-Kroll CASPT2 calculations are reported for the ground and excited electronic states of Au-2(2+). The ground-state potential energy curve is confirmed to be totally repulsive whereas the (3)Sigma(u)(+) and (1)Sigma(u)(+) excited state curves show metastable minima with barrier heights of 0.66 and 0.37 eV, respectively. Analogous calculations are also reported for the Au, and Au: ground states. The species, or stares, with one electron in the bonding 6s sigma(8) orbital have almost as short bond lengths as those with two electrons. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：225 / 231

页数：7

共 34 条

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