Acta Physica Sinica, Volume. 68, Issue 8, 083401-1(2019)

Dynamics studies of O+ + H2→ OH+ + H reaction

Mei-Ling Yuan1 and Wen-Tao Li2,3、*
Author Affiliations
  • 1School of Opt-Electronic Engineering, Zaozhuang University, Zaozhuang 277160, China
  • 2Department of Mathematics and Physics, BoHai University, Jinzhou 121000, China
  • 3State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
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    Figures & Tables(9)
    Comparison of the long range interaction potential for the old and new potential energy surfaces新旧两个势能面的长程相互作用势比较
    The minimum energy paths at 90°, 120°, 150°, and 180° angles90°, 120°, 150°和180°的最小能量路径
    The total reaction probabilities for several selected total angular momentum J in the collision energy from 0 to 1.0 eV对于几个选定的总角动量J在能量范围0—1.0 eV的反应概率
    The vibrational resolved reaction probabilities of the total angular momentum J = 0总角动量J = 0反应概率的振动分辨
    Rotationally resolved reaction probabilities for the O+ + H2 (v = 0, j = 0) → OH+(v' = 0, j' ) + H reaction at total angular momentum J = 0O+ + H2(v = 0, j = 0) → OH+ (v' = 0, j' ) + H反应在总角动量J = 0时转动分辨的反应概率
    The integral cross section of the O+ + H2 reaction as well as the theoretical and experimental results obtained from Ref. [22] and Ref. [8], respectivelyO+ + H2反应的积分截面以及文献[22]的理论结果和文献[8]的实验结果
    The differential cross sections of O+ + H2 reaction for several collision energies: (a) The low energy; (b) the high energy partO+ + H2反应若干能量点的微分截面 (a)低能部分; (b) 高能部分
    The rate constant of the O+ + H2 reaction and the experimental values obtained from Ref. [5] in the temperature range of 200 to 1000 KO+ + H2反应的速率常数和文献[5]的实验结果
    • Table 1. Parameters used in the calculation (The atomic unit is used in the calculation unless otherwise stated)

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      Table 1. Parameters used in the calculation (The atomic unit is used in the calculation unless otherwise stated)

      格点范围和大小$R \in \left[ {0.1,16} \right],{N_R} = 279,N_R^{{\rm{int}}} = 159$
      $r \in \left[ {0.1,15} \right],{N_r} = 279,N_r^{{\rm{asy}}} = 159$
      初始波包Rc = 11.0, ${k_0} = \sqrt {2{E_0}{\mu_R}} $
      ${\varDelta _R} = 0.2 {\rm{exp}}\left[ { - \dfrac{{{{\left( {R - {R_{\rm{c}}}} \right)}^2}}}{{2\varDelta _R^2}}} \right]{\rm{cos}}\left( {{k_0}R} \right)$; 其中E0 = 0.5 eV
      总传播时间30000
      最大总角 动量J70
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    Mei-Ling Yuan, Wen-Tao Li. Dynamics studies of O+ + H2→ OH+ + H reaction [J]. Acta Physica Sinica, 2019, 68(8): 083401-1

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    Paper Information

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    Received: Dec. 5, 2018

    Accepted: --

    Published Online: Oct. 29, 2019

    The Author Email:

    DOI:10.7498/aps.68.20182141

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