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题名: Quantum wave packet study of the H+ plus D-2 reaction on diabatic potential energy surfaces
作者: Lu, RF;  Chu, TS;  Han, KL
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2005-08-04
DOI: 10.1021/jp0520401
卷: 109, 期:30, 页:6683-6688
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 exact three-dimensional nonadiabatic quantum dynamics calculations were carried out for the title reaction by a time-dependent wave packet approach based on a newly constructed diabatic potential energy surface (Kamisaka et al. J. Chem. Phys. 2002, 116, 654). Three processes including those of reactive charge transfer, nonreactive charge transfer, and reactive noncharge transfer were investigated to determine the initial state-resolved probabilities and reactive cross sections. The results show that a large number of resonances can be observed in the calculated probabilities due to the deep well on adiabatic ground surface and the dominant process is the reactive noncharge-transfer process. Some interesting dynamical features such as v-dependent and j-dependent behaviors of the probabilities are also revealed. In addition, a good agreement has been achieved in the comparison between the calculated quantum cross sections from the ground rovibrational initial state and the experimental measurement data.
关键词[WOS]: ION-MOLECULE REACTIONS ;  HO2 BOUND-STATES ;  CHEMICAL-REACTIONS ;  REACTION SYSTEM ;  CROSS-SECTIONS ;  RATE CONSTANTS ;  DYNAMICS ;  SCATTERING ;  COLLISIONS ;  H-3(+)
语种: 英语
WOS记录号: WOS:000230897000009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139705
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

Recommended Citation:
Lu, RF,Chu, TS,Han, KL. Quantum wave packet study of the H+ plus D-2 reaction on diabatic potential energy surfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2005,109(30):6683-6688.
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