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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.
The ABEEMσπ parameters of the halide system containing alkali metals and alkaline earth metals were determined by a large number of quantum chemistry calculations using the ABEEM model (ABEEMσπ model). The charge distributions calculated by the ABEEMσπ model and ab initio calculations The charge distribution is in good agreement, and the dipole moment of the model molecule is calculated at the same time, which is in good agreement with the experimental data. The results show that the ABEEMσπ model can be well applied to the structure of halides containing alkali metals and alkaline earth metals And the nature of the analysis.