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中文摘要：
应用原子键电负性均衡方法模型（ABEEMσπ模型）,通过大量量子化学计算,拟合确定了含碱金属和碱土金属的卤化物体系的ABEEMσπ参数.ABEEMσπ模型计算得到的电荷分布与从头算计算的电荷分布有很好的一致性.同时计算了模型分子的偶极矩,与实验值具有很好的一致性.研究表明ABEEMσπ模型可以很好地应用于含碱金属和碱土金属的卤化物的结构和性质的分析.
英文摘要：
By bonding types halides can be divided into ionic halides and covalent halides. 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 alkali and alkaline earth metal halides. Calculated results obtained by ABEEMσπ model are in good agreement with those by the ab initio method. Meanwhile, we also calculated the dipole moments of model molecules, and they are in good agreement with the experimental dipole moments. This study shows that ABEEMσπ model can be applied to the analysis of the structure and property of halides.
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