碱金属与碱土金属卤化物电荷分布和偶极矩的ABEEMσπ模拟  

ABEEMσπ simulation of charge distributions and dipole moments of alkali and alkaline earth metal halides

作　　者：汪建江[1] 杨忠志[1] 

机构地区：[1]辽宁师范大学化学与化工学院,辽宁大连116029

出　　处：《分子科学学报》2014年第6期441-447,共7页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(21073080;21133005)

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.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.

关 键 词：卤化物 从头算方法 ABEEMΣΠ模型 电荷分布 偶极矩 

分 类 号：O643[理学—物理化学]