关键词： 非金属硼化物, 从头算方法, 测试分子, ABEEM&sigma, &pi, 模型, 电荷分布

Abstract: By applying the atom bond electronegativity equalization model (ABEEMσπ  model),a large number of quantum chemical calculations were performed to determine the ABEEMσπ parameters of non-metallic borides model molecules.Then these parameters were used to calculate the model molecular charge distributions of non-metallic borides.It shows that calculated results obtained by ABEEMσπ model are in good agreement with those by the ab initio method.We also calculated the charge distributions of test molecules to verify the transferability of the ABEEMσπ parameters.Meanwhile,the rule of charge variation is B atomic charges in the BF3,BCl3,BBr3 and BI3 model molecules gradually decrease,and F,Cl,Br,I atomic charges gradually increase. So ABEEMσπ model can be applied to the analysis of the structure and property of non-metallic borides.

Key words: non-metallic borides;ab initio method;test molecule;ABEEMσ&pi, model;charge distributions