ABINITIO CALCULATIONS ON THE (CLAUPH3)2 DIMER WITH RELATIVISTIC PSEUDOPOTENTIAL - IS THE AUROPHILIC ATTRACTION A CORRELATION EFFECT

被引：271

作者：

PYYKKO, P ^{[1
]}

ZHAO, YF ^{[1
]}

机构：

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

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH | 1991年 / 30卷 / 05期

关键词：

D O I：

10.1002/anie.199106041

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The strength and range of the empirically found Au...Au interaction is reproduced if correlation effects are considered in calculations performed for the dimer (ClAuPH3)2 in the three arrangements A-C. However, C remains repulsive. The electrostatic interactions between the monomers dominate at the Hartree-Fock level.

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页码：604 / 605

页数：2

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