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题名: First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3
作者: Chu, TS;  Zhang, X;  Ju, LP;  Yao, L;  Han, KL;  Wang, ML;  Zhang, JZH
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2006-06-24
DOI: 10.1016/j.cplett.2006.03.001
卷: 424, 期:4-6, 页:243-246
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: First principles quantum dynamics calculation has been carried out to investigate a recently observed resonance feature in the F + CH4 reaction by molecular beam experiment [W.C. Shin, J.J. Lin, K.P. Liu, Phys. Rev. Lett., 92 (2004) 103201]. The generalized semi-rigid vibrating rotor target (GSVRT) method is employed to perform the quantum dynamics calculation on new ab initio potential energy surfaces (PES) constructed from the extensive high level ab initio calculations. A resonance near the reaction threshold energy is observed in both the calculated microscopic reaction probabilities and integral cross-sections on the ZYH2 PES. The calculated resonance on the ZYH2 PES is in good agreement with the experimental observation. This resonance feature is highly quantum mechanical and sensitive to the accuracy of ab initio energies. (c) 2006 Elsevier B.V. All rights reserved.
关键词[WOS]: INTEGRAL CROSS-SECTIONS ;  KOHN VARIATIONAL PRINCIPLE ;  POTENTIAL-ENERGY SURFACE ;  ROTOR TARGET MODEL ;  S-MATRIX VERSION ;  CHEMICAL-REACTION ;  MOLECULAR-BEAM ;  SCATTERING
语种: 英语
WOS记录号: WOS:000238734200004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140026
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Chu, TS,Zhang, X,Ju, LP,et al. First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3[J]. CHEMICAL PHYSICS LETTERS,2006,424(4-6):243-246.
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