摘要
研究了利用ＡＭ１半经验波函数计算逐级累计势诱导原子多极矩的方法。计算结果表明，原子多极矩模型有较快的收敛速度，而且比势诱导原子电荷模型更好地描述了分子中原子的电荷分布，运算速度比从头计算法快１０００多倍。
The calculation of cumulative potential-derived atomic multipole moments from AM1 semiempirical wave functions has been investigated. It is shown that the calculated atomic multipole moments have a faster convergency and better describes the charge distribution than the potential-derived atomic charges alone. In addition,the calculation is over 1000 times faster than that of the ab initio method.
基金
国家自然科学基金
关键词
原子电荷
原子多极矩
分子电荷
AM1
Atomic charge Atomic multipole moments Charge distribution in molecule AM1
