期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4901894
关键词
-
资金
- National Natural Science Foundation of China [90921014, 21303197]
- Ministry of Science and Technology of China [2013CB834601]
- Chinese Academy of Sciences
A new finding of the site-averaging approximation was recently reported on the dissociative chemisorption of the HCl/DCl+Au(111) surface reaction [T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 139, 184705 (2013); J. Chem. Phys. 140, 144701 (2014)]. Here, in order to investigate the dependence of new site-averaging approximation on the initial vibrational state of H-2 as well as the PES for the dissociative chemisorption of H-2 on Cu(111) surface at normal incidence, we carried out six-dimensional quantum dynamics calculations using the initial state-selected time-dependent wave packet approach, with H-2 initially in its ground vibrational state and the first vibrational excited state. The corresponding four-dimensional site-specific dissociation probabilities are also calculated with H-2 fixed at bridge, center, and top sites. These calculations are all performed based on two different potential energy surfaces (PESs). It is found that the site-averaging dissociation probability over 15 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability for H-2 (v = 0) and (v = 1) on the two PESs. (c) 2014 AIP Publishing LLC.
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