RELATIVISTIC PSEUDOPOTENTIAL ANALYSIS OF THE WEAK AU(I)...AU(I) ATTRACTION

被引：135

作者：

LI, J ^{[1
]}

PYYKKO, P ^{[1
]}

机构：

[1] UNIV HELSINKI, DEPT CHEM, ET HESPERIANKATU 4, SF-00100 HELSINKI 10, FINLAND

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 197卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85820-Z

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 "aurophilic", weak Au(I)...Au(I) attraction in Au2(2+), (ClAuPH3)2, SeAu2 and Se(AuPH3)2 is studied using pseudo-potential methods. The effects of relativity, correlation, f basis functions, BSSE and different pseudopotentials are explicitly studied. The Au-Se-Au angle is considerably diminished by the attraction. The attraction in the (ClAuPH3)2 dimer can still be attributed to correlation effects, not hybridization. It is strongly enhanced by relativistic effects.

引用

页码：586 / 590

页数：5

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