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题名: Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol
作者: Chao (Wu), Victor Wei-Keh1, 2, 3
关键词: quasi-classical trajectory calculation ;  integral cross section ;  alignment ;  TRV enhancement
刊名: CHINESE PHYSICS B
发表日期: 2013-10-01
DOI: 10.1088/1674-1056/22/10/103101
卷: 22, 期:10
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
研究领域[WOS]: Physics
英文摘要: Quasi-classical trajectory calculations of the title reactions H + ClF (v = 0-5, j = 0,3,6,9) -> HCl + F and H + ClF (v = 0-5, j = 0,3,6,9) -> HF + Cl at E-rel = 0.5 kcal/mol-20 kcal/mol on ground potential energy surface DHTSN of 1 (2)A' [M. P. Deskevich, M. Y. Hayes, K. Takahashi, R. T. Skodje and D. J. Nesbitt, J. Chem. Phys. 124, 224303 (2006)] are performed. Potential energy surfaces derived from DHTSN for the title reactions are obtained, and compared with that of DHTSN for the reaction F + HCl -> HF + Cl. Both potential energy surfaces have an early barrier pattern. Integral cross sections and alignments of product molecules HCl and HF dependent on the internal energy states v and j of reactant molecule ClF are obtained and compared. Translational, vibrational, and rotational energy specific translational enhancements of the reactant molecule ClF of the title reactions are found. Reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained. Reasons of simultaneous translational and vibrational enhancements are clarified.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  MONTE CARLO CALCULATIONS ;  CLASSICAL TRAJECTORY CALCULATIONS ;  DEUTERIUM-ISOTOPE VARIANTS ;  QUANTUM WAVE-PACKET ;  REACTION DYNAMICS ;  STATISTICAL COMPUTATION ;  REACTION PROBABILITIES ;  PRODUCT ALIGNMENT ;  REACTIONS A&BC
语种: 英语
WOS记录号: WOS:000326616700025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137663
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.Natl Kaohsiung Univ Appl Sci, Dept Chem & Mat Engn, Kaohsiung 80782, Taiwan
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Grp 1101, Dalian 116023, Peoples R China
3.Victor Basic Res Lab eV, D-33602 Bielefeld, Germany

Recommended Citation:
Chao . Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol[J]. CHINESE PHYSICS B,2013,22(10).
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