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学科主题: 物理化学
题名: Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface
作者: Liu, Tianhui;  Fu, Bina1;  Zhang, Dong H.
通讯作者: 傅碧娜 ;  张东辉
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-04-14
DOI: 10.1063/1.4870594
卷: 140, 期:14, 页:144701
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: We carried out six-dimensional quantum dynamics calculations for the dissociative adsorption of deuterium chloride (DCl) on Au(111) surface using the initial state-selected time-dependent wave packet approach. The four-dimensional dissociation probabilities are also obtained with the center of mass of DCl fixed at various sites. These calculations were all performed based on an accurate potential energy surface recently constructed by neural network fitting to density function theory energy points. The origin of the extremely small dissociation probability for DCl/HCl (v = 0, j = 0) fixed at the top site compared to other fixed sites is elucidated in this study. The influence of vibrational excitation and rotational orientation of DCl on the reactivity was investigated by calculating six-dimensional dissociation probabilities. The vibrational excitation of DCl enhances the reactivity substantially and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. The site-averaged dissociation probability over 25 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability. (C) 2014 AIP Publishing LLC.
关键词[WOS]: GENERALIZED GRADIENT APPROXIMATION ;  AUGMENTED-WAVE METHOD ;  VIBRATIONAL-EXCITATION ;  TRANSLATIONAL ENERGY ;  H-2 DISSOCIATION ;  CU(111) SURFACE ;  CHEMISORPTION ;  SCATTERING ;  CU(100) ;  HCL
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000334836600027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119822
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, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Tianhui,Fu, Bina,Zhang, Dong H.. Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(14):144701.
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