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题名: An approximate full-dimensional quantum dynamics study of the mode specificity in the dissociative chemisorption of D2O on rigid Cu(111)
作者: Liu, Tianhui;  Fu, Bina1;  Zhang, Dong H.1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2017-05-21
DOI: 10.1039/c7cp01770g
卷: 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
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.
关键词[WOS]: GENERALIZED GRADIENT APPROXIMATION ;  TOTAL-ENERGY CALCULATIONS ;  VECTOR PROJECTION MODEL ;  AUGMENTED-WAVE METHOD ;  BOND SELECTIVITY ;  BASIS-SET ;  WATER ;  SURFACES ;  H2O ;  MOLECULES
语种: 英语
WOS记录号: WOS:000401640600025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152303
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.. 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.
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