ON THE INVARIANCE OF THE CONFIGURATION-INTERACTION ENERGY WITH RESPECT TO ORBITAL ROTATIONS

被引：8

作者：

BAUSCHLICHER, CW

PARTRIDGE, H

机构：

[1] NASA Ames Research Center, Moffett Field, 94035, CA

来源：

THEORETICA CHIMICA ACTA | 1993年 / 85卷 / 04期

关键词：

CONFIGURATION INTERACTION ENERGY; CI; INVARIANCE; ORBITAL ROTATIONS;

D O I：

10.1007/BF01129115

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 invariance of the configuration interaction (CI) energy with respect to orbital rotation is considered. The inclusion of all spin couplings versus only those from the first-order interacting space is considered. A definition for the analog of a second-order CI calculation when inactive electrons are present is proposed.

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页码：255 / 259

页数：5

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