Quantum dynamics study for reaction of H2 + OD→H + HOD

被引：0
|
作者：
ZHANG Yici
2. Department of Chemistry
机构：
来源：
Science Bulletin | 1997年 / 02期
关键词：
propagation; probability; cross section; rate constant;
D O I：
暂无
中图分类号：
O561 [分子物理学];
学科分类号：
070203 ; 1406 ;
摘要：
TIME-dependent (TD) quantum wave packet theory, with a relatively small amount of computational effort, has been widely used in quantum dynamics calculation of atom and molecule reaction scattering. Many computational scaling advantages of the TD method can be found apparently in polyatomic system. In this note, by using the TD quantum wave packet method with the potential-averaged 5D model (PA5D), we give the calculated results of reaction probabilities, cross sections and rate constants for the H+ OD reaction. The energyprojection method is used to transform the TD wave function into the TI (energy-indepen-
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页码：116 / 120
页数：5
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