Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (4): 353-357. Previous Articles     Next Articles

Original Articles

键能的分子轨道理论研究2: 键能与Mulliken布居对键强度的 判断的比较


  1. 湖北师范学院化学系.武汉
  • 发布日期:1999-04-15

Molecular orbital theory studies on bond energy 2: The comparison of the judgment of bond strength by bond energy and Mulliken's overlap population

Hu Zongqiu;Gong Churu;Jin Chuanming   

  1. Hubei Normal College, Dept of Chem.Wuhan
  • Published:1999-04-15

The comparison of the judgment of chemical bond strength by means of bond energy (E~A~B) and Mulliken's overlap population (M~A~B), has been discussed in this paper. The result shows that in most cases both E~A~B and M~A~B are consistent with experimental data qualitatively, with E~A~B being better than M~A~B on a quantitativebasis. In some cases, M~A~B is not compartible with experimental data even on a qualitative basis, whereas E~A~B is, both qualitatively and quatifatively. As a criterion for the character and the strength of chemical bond between atoms in a molecule, E~A~B is better than M~A~B, because both the overlap population factor between atomic orbitals and the energy factor of molecular or atomic orbitals are included in E~A~B.


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