Translational,vibrational, rotational enhancements and alignments of reactions H+CIF (v = 0-5, j : 0,3,6,9) 〉HCI+F and HF+CI,at EreI : 0.5-20 kcal/mol |
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引用本文: | 赵吴为克.Translational,vibrational, rotational enhancements and alignments of reactions H+CIF (v = 0-5, j : 0,3,6,9) 〉HCI+F and HF+CI,at EreI : 0.5-20 kcal/mol[J].中国物理 B,2013(10):213-225. |
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作者姓名: | 赵吴为克 |
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作者单位: | [1]Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, 80782 Kaohsiung City, Taiwan, China [2]Group 1101, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China [3]Victor Basic Research Laboratory e. V. Gadderbaumer-Str. 22, D-33602 Bielefeld, Germany |
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基金项目: | Project supported by the State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences (Grant No. 2012-1101-1) and Victor Basic Research Laboratory e. V. in Bielefeld, Germany. |
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摘 要: | Quasi-classical trajectory calculations of the title reactions H + C1F (v = 0-5, j = 0, 3,6, 9) -+ HCl + F and H + C1F (v = 0-5, j =0, 3, 6, 9) → HF + C1 at Erel = 0.5 kcal/mol-20 kcal/mol on ground potential energy surface DHTSN of 1 2AI M. E 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 + HC1 -+ HF + C1. Both potential energy surfaces have an early barrier pattern. Integral cross sections and alignments of product molecules HC1 and HF dependent on the internal energy states v and j of reactant molecule C1F are obtained and compared. Translational, vibrational, and rotational energy specific translational enhancements of the reactant molecule CIF 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.
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关 键 词: | 反应势能面 HF 平移 振动 CIF 转动 摩尔 HCI |
Translational,vibrational, rotational enhancements and alignments of reactions H+CIF (v = 0-5, j : 0,3,6,9) 〉HCI+F and HF+CI,at EreI : 0.5-20 kcal/mol |
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Abstract: | quasi-classical trajectory calculation, integral cross section, alignment, TRV enhancement |
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Keywords: | quasi-classical trajectory calculation integral cross section alignment TRV enhancement |
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