STUDIES IN CONFIGURATION INTERACTION .2. DETERMINATION OF CHARGE - AND SPIN-DENSITY FUNCTIONS IN PI-ELECTRON SYSTEMS

被引：7

作者：

COOPER, IL

MCWEENY, R

机构：

[1] Department of Chemistry, The University, Sheffield

[2] Department of Chemistry, University of Manchester

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 49卷 / 07期

关键词：

D O I：

10.1063/1.1670574

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：

Results of calculations of spin- and charge-density functions are presented for some small π-electron systems, using a configuration-interaction procedure which applies equally well to both molecular-orbital and valence-bond approximation methods, and thus provides a direct comparison of the two methods.

引用

页码：3223 / &