高等学校化学学报

高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (5): 448.

• 研究论文 • 上一篇    下一篇

E-R分子轨道定域化方法与分子结合能

孙卫国1, 谢尧明2, 田安民2, 鄢国森2   

  1. 1. 成都科技大学;
    2. 四川大学化学系
  • 收稿日期:1984-11-27 出版日期:1986-05-24 发布日期:1986-05-24
  • 基金资助:

    中国科学院科学基金

E-R Localized Molecular Orbital Methods and Molecular Binding Energy

Sun Weiguo1, Xie Yaoming2, Tian Anmin2, Yan Guosen2   

  1. 1. Dept. of Chem., Chengdu Univ. of Science, Technology, Chengdu;
    2. Dept. of Chem., Sichuan Univ., Chengdu
  • Received:1984-11-27 Online:1986-05-24 Published:1986-05-24

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摘要： 自编了E-R[1]定域化计算程序,对HF、LiH、BH、Li2、Be2、CO和CH4等分子作了计算。确定的酉变换算出的定域分子轨道正确。计算了各分子的定域分子轨道能量ε、加和能E′和结合能E″[2],得到三点结论。

Abstract: According to the principle of localized Molecular Orbitals (LMOs)[1], the LMOs of HF, BH,LiH, Li2,Be2, CO and CH4 are obtained by using our program. Since a better unitary transformation is determined, these LMOs are more rational than those given by other papers[8,10]. In this article, we also computed the LMOenergy s, the addition energy E'and the molecular binding energy E"[2]. By analizing the value of E", three conclusions are obtained. First, the intercation energy between the chemical bonds can not be negnected. Second, the exchange energy between LMOs is smaller than that between canonical mocecular orbitals (CMOs), so the LMOis much nearer to the classical chemical picture. Third, the larger the electron number is, the greater the exchange energy among electrons will be.

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