A direct test of the validity of the use of pseudopotentials in molecules

被引：45

作者：

Kahn, L. R. ^{[1
]}

Goddard, W. A., III ^{[1
]}

机构：

[1] CALTECH, Arthur Amos Noyes Lab Chem Phys, Pasadena, CA 91109 USA

来源：

CHEMICAL PHYSICS LETTERS | 1968年 / 2卷 / 08期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(63)80049-4

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：

Unique and Hermitean pseudopotentials taken directly from ab initio calculations on Li atom have been applied to calculations on LiH and Li-2. These results have been compared with the full electron ab initio solutions on LiH and Li-2 in the first such direct test of the validity of the use of pseudopotentials in molecules and solids.

引用

页码：667 / 670

页数：4

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