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

用键能E~A~B和Mulliken布居对化学键强度的判别进行了分析比较。结果表明,键能判据比Mulliken布居判据所得结论更符合实际情况。作为衡量原子间化学键强度的尺度,不仅应考虑原子轨道间的布居因素,还应考虑分子轨道(或原子轨道)的能量因素。

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

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