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.
出处
《计算机与应用化学》
CAS
CSCD
1997年第1期72-73,共2页
Computers and Applied Chemistry
基金
国家自然科学基金
关键词
内禀反应坐标
化学反应产物
产物
振动态分布
Intrinsic reaction coordinate(IRC), Chemical reaction path,Product vibrational state distribution
