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Acta Chimica Sinica ›› 1981, Vol. 39 ›› Issue (1): 17-22. Previous Articles     Next Articles

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

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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.