Local spin II

被引：76

作者：

Davidson, ER ^{[1
]}

Clark, AE ^{[1
]}

机构：

[1] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA

来源：

MOLECULAR PHYSICS | 2002年 / 100卷 / 03期

关键词：

D O I：

10.1080/00268970110095651

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：

Equations are discussed for computing, from ab initio wavefunctions, average values of quantities like S-A . S-B which appear in the Heisenberg model Hamiltonian of magnetism. These equations are based on projection operators onto local regions of space. They result in local spin operators S-A which obey the definition of angular momentum operators and commute with each other. These averages are evaluated for UHF and CI wavefunctions for a few examples of closed and open shell molecules. The calculations are compared with the assumptions made in the Noodleman method for evaluating the parameters in the Heisenberg Hamiltonian and with various definitions of bond order.

引用

页码：373 / 383

页数：11

共 26 条

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Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

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