摘要
本文提出了一套用模型势函计算多原子分子力场的方法.在Ab initio水平上获得了多原子分子的力常数.将其用于振动分析计算,所得结果优于SQM方法和其它Ab initio方法的结果.
A method of calculating force field of polyatomic molecule with model potential function is presented. Based on ab initio calculation, force constants of polyatomic molecule are obtained. They are applied to calculation in vibrational analyses. Results gained are better than SQM's and other ab initio method's.
基金
国家自然科学基金
