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First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3
Chu, TS; Zhang, X; Ju, LP; Yao, L; Han, KL; Wang, ML; Zhang, JZH
刊名CHEMICAL PHYSICS LETTERS
2006-06-24
DOI10.1016/j.cplett.2006.03.001
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
关键词[WOS]INTEGRAL CROSS-SECTIONS ; KOHN VARIATIONAL PRINCIPLE ; POTENTIAL-ENERGY SURFACE ; ROTOR TARGET MODEL ; S-MATRIX VERSION ; CHEMICAL-REACTION ; MOLECULAR-BEAM ; SCATTERING
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.
语种英语
WOS记录号WOS:000238734200004
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被引频次:19[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140026
专题中国科学院大连化学物理研究所
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
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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.
APA Chu, TS.,Zhang, X.,Ju, LP.,Yao, L.,Han, KL.,...&Zhang, JZH.(2006).First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3.CHEMICAL PHYSICS LETTERS,424(4-6),243-246.
MLA Chu, TS,et al."First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3".CHEMICAL PHYSICS LETTERS 424.4-6(2006):243-246.
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