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题名: NH(X-3 Sigma)+H/D(S-2)-> H(S-2) plus NH/ND(X-3 Sigma) exchange reactions: State-to-state quantum scattering and applicability of statistical model
作者: Li, Zheng1;  Xie, Daiqian1;  Sun, Zhigang2, 3;  Zhang, Dong H.2, 3;  Lin, Shi Ying4;  Guo, Hua4
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2009-09-28
DOI: 10.1063/1.3241134
卷: 131, 期:12
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 state-to-state dynamics for the NH+H/D -> H+NH/ND exchange reaction is reported on an accurate ab initio potential energy surface. The differential cross section is dominated by scattering into both the forward and backward directions, while the product shows strong rotational excitation. The calculated rate constant for the NH+D reaction is in excellent agreement with experiment. The applicability of a quantum statistical model is tested against exact state-to-state quantum results. Due to strong nonreactive scattering, the statistical model significantly overestimates the integral cross section. However, it is shown that the product state distribution and differential cross sections are reasonably well reproduced by the statistical model because the reactive scattering is dominated by a complex-forming mechanism. (C) 2009 American Institute of Physics. [doi:10.1063/1.3241134]
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  INSERTION REACTIONS ;  CHEMICAL KINETICS ;  CROSS-SECTIONS ;  RATE CONSTANTS ;  N(D-2)+H-2 ;  COLLISIONS ;  HYDROGEN ;  FLAMES
语种: 英语
WOS记录号: WOS:000270380300046
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141522
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, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
4.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Recommended Citation:
Li, Zheng,Xie, Daiqian,Sun, Zhigang,et al. NH(X-3 Sigma)+H/D(S-2)-> H(S-2) plus NH/ND(X-3 Sigma) exchange reactions: State-to-state quantum scattering and applicability of statistical model[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(12).
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