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

作　　者：李慎敏[1] 王明良[1] 杨忠志[2] 

机构地区：[1]吉林大学理论化学计算国家重点实验室,长春130023 [2]辽宁师范大学化学系

出　　处：《高等学校化学学报》1997年第1期116-119,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：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.

关 键 词：Hession矩阵 势能函数 准经典轨迹法 反应动力学 

分 类 号：O643.1[理学—物理化学]