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化学学报
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化学学报 ›› 1981, Vol. 39 ›› Issue (1): 17-22. 上一篇    下一篇

论文

对称分子LCAO-MO的久期矩阵的结构特征及其应用

严继民1, 王作新2   

  1. 1. 中国科学院化学研究所 北京;
    2. 北京化工学院
  • 投稿日期:1979-02-12 发布日期:2013-06-03

THE CHARACTERISTICS OF LCAO-MO’S SECULAR MATRICES FOR SYMMETRIC MOLECULES AND THEIR APPLICATIONS

YAN JI-MIN1, WANG ZOU-XIN2   

  1. 1. Institute of Chemistry, Academia Sinica, Beijing;
    2. Chemical Engineering College of Beijing
  • Received:1979-02-12 Published:2013-06-03

PDF

657

被引次数

5

本文研究了对称分子LCAO-MO的久期矩阵的结构特征,指出凡具有一定对称性的分子,即可利用对称性对其LCAO-MO久期行列式进行因子分解,使其本征值谱的计算简化.为了便于写出LCAO-MO久期矩阵,引进了多重点图.

The characteristics of LCAO-MO's secular matrioes of symmetric molecules have been investigated.The symmetry properties of the molecule can be utilized to factorize the secular determinant and simplify the calculation of the eigenvalue spectra.In order to write down the LCAO-MO's secular matrices more easily,we have introduced the multiple point into the graph representation of the molecule.