DIFFERENTIAL CORRELATION-EFFECTS IN CHEMISORPTION CLUSTER MODEL-CALCULATIONS - AN FCI STUDY

被引：9

作者：

CASANOVAS, J

RUBIO, J

ILLAS, F

机构：

[1] Grup de Química Quàntica, Departament Química-Física, Facultat the Química, 08028 Barcelone

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 180卷 / 06期

关键词：

D O I：

10.1016/0009-2614(91)85013-M

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 interaction of atomic hydrogen with Cu5 and Ag5 Cluster models simulating the Cu (100) and Ag(100) surfaces has been studied at the full configuration interaction (FCI) level in order to establish the transferability of differential correlation arising from the valence shell. It is shown that pseudopotentials that deal explicitly with one electron or eleven electrons lead to differential correlation effects which agree to within 1-2 mhartree when a localization procedure is used to separate d-shell MOs from the valence ones.

引用

页码：578 / 582

页数：5

共 32 条

[1] THEORETICAL-ANALYSIS OF THE BONDING OF OXYGEN TO CU(100) [J].