Group-theoretical methods in quantum-chemical calculations

被引：0
作者：
Kaplan, I.G. [1 ]
机构：
[1] Karpov Physicochemical Institute, Moscow
来源：
Russian Chemical Reviews | 1979年 / 48卷 / 06期
关键词：
Compendex;
D O I：
10.1070/RC1979v048n06ABEH002344
中图分类号：
学科分类号：
摘要：
Group-theoretical methods used in quantum chemistry have been reviewed. The method for constructing the basis functions of the irreducible representations of finite groups by means of projection operators has been examined in detail. Particular attention has been paid to the use of the theory of permutation groups for constructing the eigenfunctions of the operator of the square of the total spin S2and obtaining closed equations for the matrix elements of the Hamiltonian in a state having a definite value of S. A method has been described for finding the allowed molecular states and the orders of the secular equations obtained in variation quantum-chemical calculations. The use of the mathematical apparatus of continuous groups in quantum-chemical calculations has been discussed. The bibliography contains 60 references. © 1979 The Chemical Society and The British Library.
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收藏
页码：550 / 562
页数：12
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