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题名: Quantum and quasiclassical state-to-state dynamics of the NH plus H reaction: Competition between abstraction and exchange channels
作者: Li, Zheng1;  Xie, Changjian1;  Jiang, Bin1;  Xie, Daiqian1;  Liu, Lan2, 3;  Sun, Zhigang2, 3;  Zhang, Dong Hui2, 3;  Guo, Hua4
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-04-07
DOI: 10.1063/1.3574898
卷: 134, 期:13
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: Quantum and quasiclassical state-to-state dynamics for the NH + H' reaction at high collision energies up to 1.6 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction (NH + H' -> N + HH') and thermoneutral exchange (NH + H' -> H + NH') channels were investigated from the same set of wave packets using an efficient coordinate transformation method. It is found that the abstraction represents a minor reaction channel in the energy range studied, primarily due to endothermicity. The cross section for the abstraction reaction increases monotonically with the collision energy, while that for the exchange reaction is relatively energy insensitive. As a result, the thermal rate constant for the abstraction reaction follows the Arrhenius law, where that for the exchange reaction is nearly temperature independent. Finally, it is shown that the quantum mechanical results can be reasonably reproduced by the Gaussian-binning quasiclassical trajectory method and to a lesser extent by a quantum statistical model. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3574898]
关键词[WOS]: DEPENDENT SCHRODINGER-EQUATION ;  POTENTIAL-ENERGY SURFACE ;  N(D-2)+H-2 REACTION ;  WAVE-PACKET ;  CROSS-SECTIONS ;  TRAJECTORY CALCULATIONS ;  STATISTICAL-MODEL ;  CHEMISTRY ;  VARIANTS ;  ROTATION
语种: 英语
WOS记录号: WOS:000289256100015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142338
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.Nanjing Univ, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Recommended Citation:
Li, Zheng,Xie, Changjian,Jiang, Bin,et al. Quantum and quasiclassical state-to-state dynamics of the NH plus H reaction: Competition between abstraction and exchange channels[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(13).
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