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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
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2017-05-21
DOI10.1039/c7cp01770g
19页:11960-11967
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; TOTAL-ENERGY CALCULATIONS ; VECTOR PROJECTION MODEL ; AUGMENTED-WAVE METHOD ; BOND SELECTIVITY ; BASIS-SET ; WATER ; SURFACES ; H2O ; MOLECULES
英文摘要The 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.
语种英语
WOS记录号WOS:000401640600025
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152303
专题中国科学院大连化学物理研究所
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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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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