Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (9): 933-936. Previous Articles    

Original Articles

假正交电子定域态间电子转移矩阵元的计算

李象远;田安民;何福城;鄢国森   

  1. 四川联合大学化学系
  • 发布日期:1995-09-15

Procedure for calculation of electron transfer matrix element in the case of pseudo-orthogonality

LI XIANGYUAN;TIAN ANMIN;HE FUCHENG;YAN GUOSEN   

  • Published:1995-09-15

One example for which the two-electron-localized states have a zero-overlap was described in this article. In the case of "pseudo-orthogonality", the computational algorithm developed by Farazdel, Clementi, et al. caused an abnormal computation and an infinite Vba emerged. To achieve a normal computation of Vba, some derivation was done and modification necessary to HONDO-8 was suggested by the authors. Rational results were obtained.

Key words: MOLECULAR ORBIT

CLC Number: