PROJECTED HARTREE PRODUCT WAVEFUNCTIONS

被引：39

作者：

GALLUP, GA

机构：

[1] Department of Chemistry, University of Nebraska, Lincoln, NE

[2] Quantum Theory Project, Nuclear Sciences Building, University of Florida, Gainesville, FL

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 48卷 / 04期

关键词：

D O I：

10.1063/1.1668907

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 for performing a restricted configuration interaction calculation on atoms or molecules based on the use of Young operators from the symmetric groups is discussed and its relation to some other types of calculations is pointed out. The method in its most general form can be said to be an extension of the independent particle approach which represents the wavefunction in terms of the n best possible oneparticle orbitals for the n-particle system. Illustrations are given for the hydrogen molecule, the helium atom, and the allyl radical.

引用

页码：1752 / &

共 24 条

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