Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (1): 9-13. Previous Articles     Next Articles

Original Articles

价键结构函数与键数Ⅰ.理论处理及甲烷的应用实例

莫亦荣;吴玮;张乾二   

  1. 厦门大学化学系;厦门大学固体表面物理化学国家重点实验室
  • 出版日期:1995-01-15 发布日期:1995-01-15

Valence bond structure function and bonded function Ⅰ.theoretical method and application to methane

MO YIRONG;WU WEI;ZHANG QIANER   

  • Online:1995-01-15 Published:1995-01-15

The bonded tableau is expanded in a series of bonded functions of different order, where the zeroth-order wave function of a system is expressed as an asym. product of strongly-orthogonal geminals (APSG); moreover, many-order correction wave functions are constructed to describe the correlation interactions among several bonds. As an application, a Heitler-London-like function was chosen as the bonded function to perform the calculation of methane mol. The results show that the first to the third correction energies consist in an approx. ratio of 4:2:-1. Thus, the convergence of the correction wave functions is moderately good.

Key words: METHANE, FUNCTION, UNITARY GROUP APPROACH, CORRELATION ENERGY

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