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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2007-06-21
DOI10.1063/1.2745796
Volume126Issue:23
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordROTOR TARGET MODEL ; TRANSITION-STATE THEORY ; THERMAL RATE CONSTANTS ; REDUCED DIMENSIONALITY ; H+CH4 REACTION ; SHOCK-TUBE ; REACTION H ; SCATTERING ; NH2 ; APPROXIMATION
AbstractWe 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.
Language英语
WOS IDWOS:000247469100021
Citation statistics
Cited Times:24[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140644
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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