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学科主题: 物理化学
题名: Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface
作者: Liu, Tianhui;  Fu, Bina;  Zhang, Dong H.1
通讯作者: 张东辉
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-11-14
DOI: 10.1063/1.4829508
卷: 139, 期:18, 页:184705
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
资助者: 1,1
研究领域[WOS]: Physics
英文摘要: The six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on Au(111) are carried out using the time-dependent wave-packet approach, based on an accurate PES which was recently developed by neural network fitting to density functional theory energy points. The influence of vibrational excitation and rotational orientation of HCl on the reactivity is investigated by calculating the exact six-dimensional dissociation probabilities, as well as the four-dimensional fixed-site dissociation probabilities. The vibrational excitation of HCl enhances the reactivity and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. A new interesting site-averaged effect is found for the title molecule-surface system that one can essentially reproduce the six-dimensional dissociation probability by averaging the four-dimensional dissociation probabilities over 25 fixed sites. (C) 2013 AIP Publishing LLC.
关键词[WOS]: GENERALIZED GRADIENT APPROXIMATION ;  TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  VIBRATIONAL-EXCITATION ;  H-2 DISSOCIATION ;  CU(111) SURFACE ;  DIFFRACTIVE SCATTERING ;  TRANSLATIONAL ENERGY ;  BASIS-SET ;  CHEMISORPTION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000327712800045
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119495
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Tianhui,Fu, Bina,Zhang, Dong H.. Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(18):184705.
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