由新Hession矩阵所构造的简谐势能函数及其应用

A Harmonic Potential Energy Function Constructed from New Hession Matrix and Its Application

经过简单的矩阵变换，得到了新Hession矩阵．由它构造的多原子分子简谐振势函数可以准确地拟会实验频率．在此基础上，采用准经典轨迹法，模拟了SiH4H2O等体系分子内能量转移的动力学过程，得到的结果与实验及理论一致．

By using Hession matrix obtained from ab initio calculations, a new Hession ma-trix was formed through simply matrix transformation. With the new Hession matrix, a har-monic potential energy function of polyatomic molecules was constructed, which could accu-rately fit the experiment vibrational frequency. On this basis, with the QCT method, the dy-namic process of intermolecular energy transfer for H2O, SiH4 was simulated- The results were in accordance with expriments and theoretical calculations.