节点文献
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
【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。
【Abstract】 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(IRC);
化学反应途径;
产物振动态分布;
【Key words】 Intrinsic reaction coordinate(IRC); Chemical reaction path; Product vibrational state distribution;
【Key words】 Intrinsic reaction coordinate(IRC); Chemical reaction path; Product vibrational state distribution;
【基金】 国家自然科学基金
- 【文献出处】 计算机与应用化学 ,COMPUTERS AND APPLIED CHEMISTRY , 编辑部邮箱 ,1997年01期
- 【分类号】TQ01
- 【被引频次】2
- 【下载频次】19