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

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.