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

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
• 出版日期:1999-04-15 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
• Online:1999-04-15 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.

Key words: BOND ENERGY, MOLECULAR ORBITAL THEORY

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