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用键能E_(AB)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.
The key energy E_ (AB) and Mulliken population are analyzed to compare the chemical bond strength.The results show that the bond energy criterion is more realistic than Mulliken’s population criterion.As a measure of the chemical bond strength between atoms, Consideration should not only be given to the factors of residence between atomic orbits, but also to the energy of molecular orbits (or atomic orbits).