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题名: Coriolis Coupling Effects in O+(S-4) + H-2(X-1 Sigma(+)(g)) -> OH+(X-3 Sigma(-)) + H(S-2) Reaction and Its Isotopic Variants: Exact Time-Dependent Quantum Scattering Study
作者: Xu, Wenwu1;  Li, Wenliang1;  Lv, Shuangjiang1;  Zhai, Hongsheng1;  Duan, Zhixin1;  Zhang, Peiyu1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2012-11-15
DOI: 10.1021/jp305612t
卷: 116, 期:45, 页:10882-10888
收录类别: SCI
文章类型: Article
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The time-dependent wave packet quantum method taking into account the Coriolis coupling (CC) has been employed to investigate the dynamics of O+ + H-2/D-2/HD (v(i) = 0, j(i) = 0) reactions based on an accurate potential energy surface [Martinez et al. J. Chem. Phys. 2004, 120, 4705]. Through the comparison between the results with and without CC, the pronounced CC effects have been revealed in the title reactions. Moreover, the calculated results with the CC method can well reproduce the data of close-coupling hyperspherical (CCH) exact quantum method. The calculations demonstrate that the CC effects play an important role in the O+ + H-2 system.
关键词[WOS]: DEPENDENT WAVE-PACKET ;  CHEMICAL-REACTION DYNAMICS ;  POTENTIAL-ENERGY SURFACE ;  QUANTUM DYNAMICS ;  HD+ COLLISIONS ;  D++H-2 ;  STATE ;  H+O-2 ;  NE ;  HE
语种: 英语
WOS记录号: WOS:000311192400002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142940
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:
Xu, Wenwu,Li, Wenliang,Lv, Shuangjiang,et al. Coriolis Coupling Effects in O+(S-4) + H-2(X-1 Sigma(+)(g)) -> OH+(X-3 Sigma(-)) + H(S-2) Reaction and Its Isotopic Variants: Exact Time-Dependent Quantum Scattering Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(45):10882-10888.
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