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题名: Accurate rate constant and quantum effects for N(D-2)+H-2 reaction
作者: Varandas, AJC;  Chu, TS;  Han, KL;  Caridade, PJSB
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2006-04-15
DOI: 10.1016/j.cplett.2006.01.073
卷: 421, 期:4-6, 页:415-420
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 accurate close coupling quantum wave packet calculations of the rate constant for the reaction N(D-2) + H-2 -> NH + H using a recently reported single-sheeted double many-body expansion potential energy surface for NH2(l(2) A") that has been calibrated from high level ab initio MRCI energies. Results from quasi-classical trajectories run on the same potential energy surface are also given, and used to rationalize the quantum ones. The calculated rotationally averaged rate constant is found to be in good agreement with experimental data. A comparison with other theoretical results is also presented. (c) 2006 Elsevier B.V. All rights reserved.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  ZERO-POINT ENERGY ;  TRAJECTORY CALCULATIONS ;  WAVE-PACKET ;  DYNAMICS ;  STATE ;  INSERTION ;  SCATTERING ;  COLLISIONS ;  MODEL
语种: 英语
WOS记录号: WOS:000236789800021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140069
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
3.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

Recommended Citation:
Varandas, AJC,Chu, TS,Han, KL,et al. Accurate rate constant and quantum effects for N(D-2)+H-2 reaction[J]. CHEMICAL PHYSICS LETTERS,2006,421(4-6):415-420.
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