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题名: 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
作者: Liu, Tianhui;  Fu, Bina1;  Zhang, Dong H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-11-21
DOI: 10.1063/1.4901894
卷: 141, 期:19
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
关键词[WOS]: DIATOMIC MOLECULE ;  VIBRATIONAL-EXCITATION ;  ADSORPTION ENERGETICS ;  METAL-SURFACES ;  SOLID-SURFACE ;  SCATTERING ;  REPRESENTATION ;  DESORPTION ;  NI(111) ;  NI(100)
语种: 英语
WOS记录号: WOS:000345514700019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145418
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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).
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