多原子分子力场的量子化学研究

QUANTUM CHEMICAL STUDY ON FORCE HELDS OF POLYATOMIC MOLECULES AND MOLECULAR IONS

本文报道了一种由量子化学方法获得的笛卡尔力场F_x矩阵转换成内坐标力场F_r矩阵的方法。利用该方法获得的力场和Wilson-GF矩阵方法对多原子分子和离子的力场、振动模式和频率进行了研究,获得了十分满意的结果。

This paper reports a transformational method and programme of force constants from Cartesian to internal coordinates. Using force constants obtained by this method and Wilson-GF matrix method, we investigate force fields, normal modes and vibrational frequencies of polyatomic molecules and molecular ions. Satisfactory results are obtained.