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题名: A quantum wave packet dynamics study of the N(D-2)+H-2 reaction
作者: Chu, TS;  Han, KL;  Varandas, AJC
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2006-02-02
DOI: 10.1021/jp054572n
卷: 110, 期:4, 页:1666-1671
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We report a dynamics study of the reaction N(D-2) + H-2 (nu=0, j=0-5) -> NH + H using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for NH2(1(2)A") which has been modeled from accurate ab initio multireference configuration-interaction calculations. The calculated probabilities for (nu=0, j=0-5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (nu=0, j=0). A comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. Rate constants calculated using a uniform J-shifting scheme and averaged over a Boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. Comparisons with other theoretical results are also made.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  RATE CONSTANTS ;  STATE ;  H-2 ;  DISTRIBUTIONS ;  INSERTION ;  N(2(2)D) ;  BEAM ;  D-2
语种: 英语
WOS记录号: WOS:000235198100051
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140257
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.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Chu, TS,Han, KL,Varandas, AJC. A quantum wave packet dynamics study of the N(D-2)+H-2 reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(4):1666-1671.
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