A Coulomb hole approach to the binding in Cr-2

被引：14
作者：
Panas, I [1 ]
机构：
[1] CHALMERS UNIV TECHNOL,S-41296 GOTHENBURG,SWEDEN
来源：
MOLECULAR PHYSICS | 1996年 / 89卷 / 01期
关键词：
D O I：
10.1080/002689796174100
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 binding in Cr-2 is discussed from a semi-quantitative perspective. The static correlation contributions are accounted for by means of restricted active space self-consistent held calculations. The short bond distance in Cr-2 is understood to result mainly from near-degeneracies due to states that include the binding 4d(pi) and 4d(delta) orbitals. A Coulomb hole expression is employed to estimate the remaining dynamic correlation contributions. Connections are made with aspects of density functional theory, the MGVB method, and recent CAS-PT2 studies.
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页码：239 / 246
页数：8
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