Acta Chimica Sinica ›› 1988, Vol. 46 ›› Issue (5): 427-432. Previous Articles     Next Articles

Original Articles

单Slater行列式波函数的能量表示式的简化及其应用

丁鄂江;丁涪江;张良辅;李广年   

  1. 北京师范大学低能核物理研究所;中国科学院成都有机化学研究所
  • 出版日期:1988-05-15 发布日期:1988-05-15

The simplification of the energy formula of the single slater determinant wave function and its application

DING EJIANG;DING FUJIANG;ZHANG LIANGFU;LI GUANGNIAN   

  • Online:1988-05-15 Published:1988-05-15

A simplified Slater determinant used to calculate the total electron energy in a closed-shell system is described. This procedure can be used to carry out ab initio calcns. without resorting to MO coefficients and d. matrixes.h

Key words: MATHEMATICAL MODELS, WAVE FUNCTIONS, AB INITIO CALCULATION, MOLECULAR ORBITAL THEORY

CLC Number: