RELATIVISTIC PSEUDOPOTENTIAL ANALYSIS OF THE WEAK AU(I)...AU(I) ATTRACTION
RELATIVISTIC PSEUDOPOTENTIAL ANALYSIS OF THE WEAK AU(I)...AU(I) ATTRACTION
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DOI：
10.1016/0009-2614(92)85820-z
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发表时间：
1992-09-25
影响因子：
2.8
通讯作者：
PYYKKO, P
中科院分区：
文献类型：
--
作者：
LI, J;PYYKKO, P
“亲金”的弱Au（I）.用赝势方法研究了Au ~（2+），（ClAuPH ~ 3）_2，SeAu ~（2+）和Se（AuPH ~ 3）_2中Au（I）的吸引作用.详细研究了相对论、相关性、f基函数、BSSE和不同赝势的影响。Au-Se-Au角因引力而显著减小。在（ClAuPH 3）2二聚体的吸引力仍然可以归因于相关效应，而不是杂交。它被相对论效应大大增强。
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.