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题名: Time-Dependent Wave-Packet Quantum Dynamics Study of the Ne + D-2(+) (v(0)=0-2, j(0)=0) -> NeD+ + D Reaction: Including the Coriolis Coupling
作者: Yao, Cui-Xia1, 2;  Zhang, Pei-Yu1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2014-07-10
DOI: 10.1021/jp503560j
卷: 118, 期:27, 页:5076-5082
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 dynamics of the Ne + D-2(+) (v(0) = 0-2, J(0) = 0) -> NeD+ D reaction has been investigated in detail by using an accurate time-dependent wave-packet method on the ground 1(2)A' potential energy surface. Comparisons between the Coriolis coupling results and the centrifugal-sudden ones reveal that Coriolis coupling effect can influence reaction dynamics of the NeD2+ system. Integral cross sections have been evaluated for the Ne + D-2(+) reaction and its isotopic variant Ne + H-2(+), and a considerable intermolecular isotopic effect has been found. Also obvious is the great enhancement of the reactivity due to the reagent vibrational excitation. Besides, a comparison with previous theoretical results is also presented and discussed.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  ION-MOLECULE REACTIONS ;  PROTON-TRANSFER REACTION ;  DIATOMICS-IN-MOLECULES ;  AB-INITIO ;  CROSS-SECTIONS ;  CHEMICAL-REACTIONS ;  THERMAL ENERGIES ;  STATE ;  SCATTERING
语种: 英语
WOS记录号: WOS:000338980800023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145816
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
Yao, Cui-Xia,Zhang, Pei-Yu. Time-Dependent Wave-Packet Quantum Dynamics Study of the Ne + D-2(+) (v(0)=0-2, j(0)=0) -> NeD+ + D Reaction: Including the Coriolis Coupling[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(27):5076-5082.
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