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题名: Accurate quantum mechanical calculation for the N+OH reaction
作者: Chen, MD;  Tang, BY;  Han, KL;  Lou, NQ;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2003-04-15
DOI: 10.1063/1.1560956
卷: 118, 期:15, 页:6852-6857
收录类别: SCI
文章类型: Article
部门归属: 1101
项目归属: 1101
产权排名: 1;1
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: Accurate three-dimensional time-dependent quantum wave packet calculations for the N+OH reaction on the (3)A' potential energy surface [Guadagnini, Schatz, and Walch, J. Chem. Phys. 102, 774 (1995)] have been carried out. The calculations show for the first time that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The calculated reaction cross sections indicate that they are a decreasing function of the translational energy, which is in agreement qualitatively with the quasiclassical trajectory calculations. The rate constants obtained from the quantum mechanical calculations are consistent with the quasiclassical trajectory results and the experimental measurements. (C) 2003 American Institute of Physics.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  CUMULATIVE REACTION PROBABILITY ;  H-2+OH REACTION ;  THEORETICAL CHARACTERIZATION ;  STATE DISTRIBUTIONS ;  TRANSFER COLLISIONS ;  DIMENSION QUANTUM ;  RATE CONSTANTS ;  WAVE-PACKETS ;  6 DIMENSIONS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000181945200016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/83101
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, Ctr Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Chen, MD,Tang, BY,Han, KL,et al. Accurate quantum mechanical calculation for the N+OH reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2003,118(15):6852-6857.
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