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题名: Quantum dynamics study of H+NH3 -> H-2+NH2 reaction
作者: Zhang, Xu Qiang;  Cui, Qian;  Zhang, John Z. H.;  Han, Ke Li
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-06-21
DOI: 10.1063/1.2745796
卷: 126, 期:23
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: We report in this paper a quantum dynamics study for the reaction H+NH3 -> NH2+H-2 on the potential energy surface of Corchado and Espinosa-Garcia [J. Chem. Phys. 106, 4013 (1997)]. The quantum dynamics calculation employs the semirigid vibrating rotor target model [J. Z. H. Zhang, J. Chem. Phys. 111, 3929 (1999)] and time-dependent wave packet method to propagate the wave function. Initial state-specific reaction probabilities are obtained, and an energy correction scheme is employed to account for zero point energy changes for the neglected degrees of freedom in the dynamics treatment. Tunneling effect is observed in the energy dependency of reaction probability, similar to those found in H+CH4 reaction. The influence of rovibrational excitation on reaction probability and stereodynamical effect are investigated. Reaction rate constants from the initial ground state are calculated and are compared to those from the transition state theory and experimental measurement. (c) 2007 American Institute of Physics.
关键词[WOS]: ROTOR TARGET MODEL ;  TRANSITION-STATE THEORY ;  THERMAL RATE CONSTANTS ;  REDUCED DIMENSIONALITY ;  H+CH4 REACTION ;  SHOCK-TUBE ;  REACTION H ;  SCATTERING ;  NH2 ;  APPROXIMATION
语种: 英语
WOS记录号: WOS:000247469100021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140644
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.NYU, Dept Chem, New York, NY 10003 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Xu Qiang,Cui, Qian,Zhang, John Z. H.,et al. Quantum dynamics study of H+NH3 -> H-2+NH2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2007,126(23).
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