RELATIVISTIC PSEUDOPOTENTIAL CALCULATION OF BONDING TRENDS IN B-NAU4-6M+, AL-SAU4-6M+ CLUSTERS

被引：77

作者：

PYYKKO, P

ZHAO, YF

机构：

[1] Department of Chemistry, University of Helsinki, 00100 Helsinki

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 177卷 / 01期

关键词：

D O I：

10.1016/0009-2614(91)90183-A

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：

Bond lengths, R, of XAu(n)m+ clusters (X = B-N, Al-S; n = 4-6) are calculated at HF level using the 11-electron quasirelativistic pseudopotential of Hay and Wadt. The results are 10-22 pm larger than the five experimentally known values for X(AuPPh3)n(m+) systems. For second-row central atoms, R increases with n, in agreement with experiment. For third-row central atoms, the curves cross. The X-Au overlap populations are large and positive, the Au-Au ones small and often negative, suggesting that radial bonding is dominant.

引用

页码：103 / 106

页数：4

共 19 条

[1] BONDING IN THE OCTAHEDRAL AU62+ CLUSTER [J].