分子中电荷分布和分子电负性的预测

Prediction of Charge Distributions in Molecules and Molecular Global Electronegativities by ABEEM

使用原子键电负性均衡模型（ Ａ Ｂ Ｅ Ｅ Ｍ），计算了一些任意选取的有机大分子的电荷分布和分子电负性．计算结果很好地重复了相应的从头计算结果，但却更加快捷、省时。

In this paper, the atom bond electronegativity equalization model (ABEEM)was applied to determine the charge distributions and the global molecular electronegativities of some large organic molecules. It has been found that ABEEM can reproduce the corresponding ab initio results with a very good agreement. This shows that ABEEM will be very useful for dealing with the physic chemical properties of large organic and biological molecules.