化学反应产物振动态分布的计算程序  

A COMPUTER PROGRAM FOR ESTIMATION OF THE VIBRATIONAL STATE DISTRIBUTION OF CHEMICAL REACTION PRODUCTS

作　　者：王梅天[1] 王艳[1] 曹晓燕[1] 李宗和[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《计算机与应用化学》1997年第1期72-73,共2页Computers and Applied Chemistry

基　　金：国家自然科学基金

摘　　要：使用半经典微扰和无限级突然近似（SCP－IOS）方法计算产物振动态分布的程序，程序用FORTRAN语言编写，只要输入一个化学反应产物的振动态量子数．就可得到产物中此态的分配比例。A computer program is developed for estimaion of the vibrational state distribution of products in a chemical reaction, which is based on the semiclassical perturbation and the infinite order sudden approximation(SCP-ISO). The algorithm and the program development is briefly described. An example of Cl + HCN reaction is presented.

关 键 词：内禀反应坐标 化学反应产物 产物 振动态分布 

分 类 号：O643[理学—物理化学]