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学科主题物理化学
Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface
Liu, Tianhui; Fu, Bina1; Zhang, Dong H.; Fu BN(傅碧娜); Zhang DH(张东辉)
刊名JOURNAL OF CHEMICAL PHYSICS
2014-04-14
DOI10.1063/1.4870594
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
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
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
原文出处查看原文
WOS记录号WOS:000334836600027
引用统计
被引频次:26[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119822
专题中国科学院大连化学物理研究所
通讯作者Fu BN(傅碧娜); Zhang DH(张东辉)
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
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GB/T 7714
Liu, Tianhui,Fu, Bina,Zhang, Dong H.,et al. Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(14):144701.
APA Liu, Tianhui,Fu, Bina,Zhang, Dong H.,傅碧娜,&张东辉.(2014).Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface.JOURNAL OF CHEMICAL PHYSICS,140(14),144701.
MLA Liu, Tianhui,et al."Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface".JOURNAL OF CHEMICAL PHYSICS 140.14(2014):144701.
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