On the transferability of relativistic pseudopotentials in density-functional calculations:: AuH, AuCl, and Au2

被引：31

作者：

Han, YK ^{[1
]}

Hirao, K ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 324卷 / 5-6期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(00)00655-2

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 ground-state R-e, omega(e), and D-e of Au-2 are calculated using non-relativistic and scalar relativistic pseudopotentials (PP), which are compared with all-electron non-relativistic and Douglas-Kroll-Hess results, respectively, at ab initio and density-functional levels of theory. The correlation effects of electrons defined as a core part in the 'small-core' PPs are found be very small in both of accuracy, as well as non-relativistic PPs, for the ground states of AuH, AuCl, and Au-2. (C) 2000 Published by Elsevier Science B.V.

引用

页码：453 / 458

页数：6

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