期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 9, 期 39, 页码 5367-5373出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b709161c
关键词
-
This article presents a quasiclassical trajectory method for the calculation of cumulative reaction probabilities by sampling of the helicity quantum number of the reagents (k). The method is applied to the D + H-2 reaction at various total angular momentum (J) values, and the helicity-resolved quasiclassical cumulative reaction probabilities are compared to their quantum mechanical counterparts. The agreement between the two sets of results is fairly good. In particular, k-dependent, J-independent reaction thresholds found with quantum methods are reproduced by the quasiclassical calculations. The shift of these thresholds with increasing k, which has been previously attributed to the quantum bottleneck states taking part in the reaction, is revisited and discussed also in terms of the reaction stereodynamics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据