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Quantum and quasiclassical state-to-state dynamics of the NH plus H reaction: Competition between abstraction and exchange channels
Li, Zheng1; Xie, Changjian1; Jiang, Bin1; Xie, Daiqian1; Liu, Lan2,3; Sun, Zhigang2,3; Zhang, Dong Hui2,3; Guo, Hua4
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2011-04-07
DOI10.1063/1.3574898
Volume134Issue:13
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordDEPENDENT SCHRODINGER-EQUATION ; POTENTIAL-ENERGY SURFACE ; N(D-2)+H-2 REACTION ; WAVE-PACKET ; CROSS-SECTIONS ; TRAJECTORY CALCULATIONS ; STATISTICAL-MODEL ; CHEMISTRY ; VARIANTS ; ROTATION
AbstractQuantum 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]
Language英语
WOS IDWOS:000289256100015
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142338
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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).
APA Li, Zheng.,Xie, Changjian.,Jiang, Bin.,Xie, Daiqian.,Liu, Lan.,...&Guo, Hua.(2011).Quantum and quasiclassical state-to-state dynamics of the NH plus H reaction: Competition between abstraction and exchange channels.JOURNAL OF CHEMICAL PHYSICS,134(13).
MLA Li, Zheng,et al."Quantum and quasiclassical state-to-state dynamics of the NH plus H reaction: Competition between abstraction and exchange channels".JOURNAL OF CHEMICAL PHYSICS 134.13(2011).
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