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本文讨论了定域分子轨道(LMO)的重心和分子中化学键之间的关系,建立了利用定域分子轨道重心判断分子中成键情况及其化学键类型的方法,进而在ab initio所得正则分子轨道(CMO)定域化的基础上,计算了一些常见分子的LMO重心;由此讨论了这些分子的化学键性质及其成键规律,探讨了一些化合物的反应性能.
This paper discusses the relationship between the center of gravity of localized molecular orbital (LMO) and the chemical bonds in molecules and establishes the method of determining the bonding state and the type of chemical bonds in the molecule by using the localized molecular orbital center of gravity. Then, (CMO) localized on the basis of some common molecular LMO calculated center of gravity; thus discussed the chemical bond properties of these molecules and their bonding rules to explore the reaction properties of some compounds.