Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces | |
Liu, Tianhui; Fu, Bina1; Zhang, Dong H. | |
刊名 | journal of chemical physics
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2014-11-21 | |
卷号 | 141期号:19 |
英文摘要 | 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. |
WOS标题词 | science & technology ; physical sciences |
类目[WOS] | physics, atomic, molecular & chemical |
研究领域[WOS] | physics |
关键词[WOS] | diatomic molecule ; vibrational-excitation ; adsorption energetics ; metal-surfaces ; solid-surface ; scattering ; representation ; desorption ; ni(111) ; ni(100) |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000345514700019 |
公开日期 | 2016-05-09 |
内容类型 | 期刊论文 |
源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145418] ![]() |
专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China |
推荐引用方式 GB/T 7714 | Liu, Tianhui,Fu, Bina,Zhang, Dong H.. Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces[J]. journal of chemical physics,2014,141(19). |
APA | Liu, Tianhui,Fu, Bina,&Zhang, Dong H..(2014).Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces.journal of chemical physics,141(19). |
MLA | Liu, Tianhui,et al."Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces".journal of chemical physics 141.19(2014). |
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