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An approximate full-dimensional quantum dynamics study of the mode specificity in the dissociative chemisorption of D2O on rigid Cu(111)
Liu, Tianhui; Fu, Bina1; Zhang, Dong H.1
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2017-05-21
DOI10.1039/c7cp01770g
Volume19Pages:11960-11967
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; TOTAL-ENERGY CALCULATIONS ; VECTOR PROJECTION MODEL ; AUGMENTED-WAVE METHOD ; BOND SELECTIVITY ; BASIS-SET ; WATER ; SURFACES ; H2O ; MOLECULES
AbstractThe mode specificity of the dissociative chemisorption of D2O on a rigid Cu(111) surface was investigated by calculating the approximate full-dimensional (9D) dissociation probabilities with the implementation of the seven-dimensional (7D) quantum dynamics calculations and site averaging approximations. The approximate 9D dissociation probabilities for D2O initially in various vibrational states were obtained by averaging the site-specific 7D results over 9 impact sites on an accurate 9D potential energy surface (PES). Strong mode specificity was observed for the title reaction, where vibrational excitations of the two stretching modes of D2O are more efficacious than increasing the translational energy in promoting the reaction, while the bending excitations with one and two quanta are less efficacious than the same amount of translational energy in enhancing the reactivity at low kinetic energies.
Language英语
WOS IDWOS:000401640600025
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152303
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
Liu, Tianhui,Fu, Bina,Zhang, Dong H.. An approximate full-dimensional quantum dynamics study of the mode specificity in the dissociative chemisorption of D2O on rigid Cu(111)[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19:11960-11967.
APA Liu, Tianhui,Fu, Bina,&Zhang, Dong H..(2017).An approximate full-dimensional quantum dynamics study of the mode specificity in the dissociative chemisorption of D2O on rigid Cu(111).PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19,11960-11967.
MLA Liu, Tianhui,et al."An approximate full-dimensional quantum dynamics study of the mode specificity in the dissociative chemisorption of D2O on rigid Cu(111)".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19(2017):11960-11967.
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