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题名: Quasiclassical trajectory study of the reaction NH(X-3 Sigma(-))+H -> N(S-4)+H-2
作者: Xu, LJ;  Wang, XB;  Yan, JM;  Kong, FA
关键词: NH + H reaction ;  quasiclassical trajectory ;  potential energy surface ;  direct channel
刊名: CHINESE JOURNAL OF CHEMISTRY
发表日期: 1998-07-01
卷: 16, 期:4, 页:336-345
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The dynamics of the NH + H --> N + H-2 reaction has been investigated by means of the 3D quasiclassical trajectory approach by using the LEPS potential energy surface. The calculated rate coefficient is in good agreement with the experimental value. The reaction was found to occur via a direct channel. The product H-2 has a cold excitation of rotational state, but has a reverse distribution of the vibrational state with a peak at upsilon=1. Based on the potential energy surface and the trajectory analysis, the reaction mechanism has been explained successfully.
关键词[WOS]: PYROLYSIS ;  MECHANISM ;  AMMONIA
语种: 英语
WOS记录号: WOS:000075787800007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138497
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.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Xu, LJ,Wang, XB,Yan, JM,et al. Quasiclassical trajectory study of the reaction NH(X-3 Sigma(-))+H -> N(S-4)+H-2[J]. CHINESE JOURNAL OF CHEMISTRY,1998,16(4):336-345.
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