SPIN POLARIZATION AND SPIN DELOCALIZATION IN UNRESTRICTED HARTREE-FOCK METHOD

被引：42

作者：

YONEZAWA, T

NAKATSUJ.H

KAWAMURA, T

KATO, H

机构：

[1] Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University, Kyoto

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 51卷 / 02期

关键词：

D O I：

10.1063/1.1672055

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：

A method to separate the spin density calculated with the unrestricted Hartree-Fock method into components due to spin-polarization and spin-delocalization mechanisms is presented, and applied to some doublet and triplet radicals. The results are examined by means of the UHF natural orbitals and of the open-shell restricted Hartree-Fock orbitals, and the validity of the method is confirmed.

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页码：669 / &

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