应用ABEEM_(σπ)模型研究非金属硼化物的电荷分布

Study on Charge Distributions of Non-Metallic Borides by ABEEM_(σπ) Model

通过大量量子化学计算,拟合确定了非金属硼化物体系模型分子的ABEEMσπ参数.将这些参数应用到ABEEMσπ模型中计算非金属硼化物模型分子的电荷分布,计算结果显示,ABEEMσπ模型计算得到的电荷分布与从头算计算的电荷分布都有很好的一致性.还计算了测试分子的电荷分布从而验证了ABEEMσπ参数的可转移性,电荷分布变化的规律是在BF3,BCl3,BBr3,BI3分子中B原子电荷逐渐减小,F,Cl,Br,I原子电荷逐渐增大.ABEEMσπ模型可以很好地应用于非金属硼化物的结构和性质的分析.

By applying the atom bond electronegativity equalization model（ABEEMσπ model）,a large number of quantum chemical calculations were performed to determine the ABEEMσπparameters 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.