DICP OpenIR
Subject Area物理化学
Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface
Liu, Tianhui; Fu, Bina; Zhang, Dong H.1; Zhang DH(张东辉)
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2013-11-14
DOI10.1063/1.4829508
Volume139Issue:18Pages:184705
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1102
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; VIBRATIONAL-EXCITATION ; H-2 DISSOCIATION ; CU(111) SURFACE ; DIFFRACTIVE SCATTERING ; TRANSLATIONAL ENERGY ; BASIS-SET ; CHEMISORPTION
AbstractThe 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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
URL查看原文
WOS IDWOS:000327712800045
Citation statistics
Cited Times:37[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119495
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhang DH(张东辉)
Affiliation1.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
GB/T 7714
Liu, Tianhui,Fu, Bina,Zhang, Dong H.,et al. Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(18):184705.
APA Liu, Tianhui,Fu, Bina,Zhang, Dong H.,&张东辉.(2013).Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface.JOURNAL OF CHEMICAL PHYSICS,139(18),184705.
MLA Liu, Tianhui,et al."Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface".JOURNAL OF CHEMICAL PHYSICS 139.18(2013):184705.
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