Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at Erel=0.5–20 kcal/mol

doi:10.1088/1674-1056/22/10/103101

中国物理B ›› 2013, Vol. 22 ›› Issue (10): 103101-103101.doi: 10.1088/1674-1056/22/10/103101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at E_rel=0.5–20 kcal/mol

赵(吴)为克^{a b c}

a Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, 80782 Kaohsiung City, Taiwan, China;
b Group 1101, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
c Victor Basic Research Laboratory e. V. Gadderbaumer-Str. 22, D-33602 Bielefeld, Germany

收稿日期:2013-02-04 修回日期:2013-03-31 出版日期:2013-08-30 发布日期:2013-08-30
基金资助:
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.

Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at E_rel=0.5–20 kcal/mol

Victor Wei-Keh Chao(Wu)^{a b c}

a Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, 80782 Kaohsiung City, Taiwan, China;
b Group 1101, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
c Victor Basic Research Laboratory e. V. Gadderbaumer-Str. 22, D-33602 Bielefeld, Germany

Received:2013-02-04 Revised:2013-03-31 Online:2013-08-30 Published:2013-08-30
Contact: Victor Wei-Keh Chao(Wu) E-mail:victorbres3tw@yahoo.com.tw
Supported by:
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.

摘要/Abstract

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 2A0 [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: quasi-classical trajectory calculation, integral cross section, alignment, TRV enhancement

Abstract: 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 2A0 [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.

Key words: quasi-classical trajectory calculation, integral cross section, alignment, TRV enhancement

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

31.50.Bc (Potential energy surfaces for ground electronic states) 34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions) 82.20.Bc (State selected dynamics and product distribution)

赵(吴)为克. Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at E_rel=0.5–20 kcal/mol[J]. 中国物理B, 2013, 22(10): 103101-103101.

Victor Wei-Keh Chao(Wu). Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at E_rel=0.5–20 kcal/mol[J]. Chin. Phys. B, 2013, 22(10): 103101-103101.

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Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at E_rel=0.5–20 kcal/mol

Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at E_rel=0.5–20 kcal/mol

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