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Quantum dynamics study of H+NH3 -> H-2+NH2 reaction
Zhang, Xu Qiang; Cui, Qian; Zhang, John Z. H.; Han, Ke Li
刊名JOURNAL OF CHEMICAL PHYSICS
2007-06-21
DOI10.1063/1.2745796
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
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
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.
语种英语
WOS记录号WOS:000247469100021
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被引频次:23[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140644
专题中国科学院大连化学物理研究所
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
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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).
APA Zhang, Xu Qiang,Cui, Qian,Zhang, John Z. H.,&Han, Ke Li.(2007).Quantum dynamics study of H+NH3 -> H-2+NH2 reaction.JOURNAL OF CHEMICAL PHYSICS,126(23).
MLA Zhang, Xu Qiang,et al."Quantum dynamics study of H+NH3 -> H-2+NH2 reaction".JOURNAL OF CHEMICAL PHYSICS 126.23(2007).
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