量子化学半经验方法计算原子多极矩分布  

The Calcualtion of Cunulative Potential-Derived Atomic Multipole Moments with Semiempirical Method

作　　者：徐立进[1] 朱传宝[1] 叶学其[1] 严继民[1] 

机构地区：[1]中国科学院化学研究所,北京100080

出　　处：《中国科学院研究生院学报》1997年第2期124-130,共7页Journal of the Graduate School of the Chinese Academy of Sciences

基　　金：国家自然科学基金

摘　　要：利用量子力学半经验方法计算了一些分子的原子多极矩，结果表明，添加原子偶极矩及原子四极短不但能产生较快的收敛速度，而且更加合理地描述了分子中的电荷分布，计算得到的原子电行值与从头计算的结果有很好的一致性，由原子多极矩计算得到的分子偶极短与实验值非常接近，该方法可以倾利地推广到大分子原子多极矩的计算。The present investigation focuses mainly on the calculation of atomic multipole moments with semiempirical method. It is demonstrated that the addition of atomic dipole moments and atomic quadrupole moments can not only yield a faster convergency, but also provide a reasonably qualitative account of the charge distribution. The calculated atomic charges exhibit good agreement with the ab initio results. Moreover, good correlation between molecular dipole moments and computed from atomic multipole moments and those determined experimently is obtained.

关 键 词：原子电荷 原子多极矩 量子力学 半经验法 

分 类 号：O562.1[理学—原子与分子物理] O413.1[理学—物理]