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

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Abstract

In the present work, the long-range interaction potential part of potential energy surface (PES) of OH ₂ ⁺system is revised and the new resulting PES apparently is more reasonable than the old one in the long-range part. Based on the new PES, the dynamics calculations of O ⁺+H ₂→ OH ⁺+ H reaction are carried out at a state-to-state level of theory by using time-dependent quantum wave packet method with second order split operator in a collision energy range from 0.01 to 1.0 eV. The dynamic properties such as reaction probability, ro-vibrational resolved statereaction probability, integral cross section, differential cross section, and state specific rate constant are calculated and compared with available theoretical and experimental results. The results of ro-vibrational resolved state reaction probability reflect some dynamic properties such as resonances which is attributed to the deep well located on the reaction path. The vibrational resolved state reaction probability indicates that the excitation efficiency of the OH ⁺product is relatively low. The results of integral cross sections indicate that the present results are in better agreement with the experimental values than with previous theoretical calculations, especially in the low collision energy region. However, the state specific rate constant results underestimate the experimental values. The comparison betweenour calculations and the experimental results indicates that the contribution of the rotational excitation of H ₂molecule should be included in the calculations. However, only the initial state v= 0, j= 0 is calculated in the present work. We suppose that the deviation of the present results from the experimental data is due to the fact that the rotational excitation of reactant isnot included in the present calculation. The differential cross section signals indicate that the complex-forming reaction mechanism isdominated in the case of low collision energy, but it transforms into abstract reaction mechanism as the collision energy further increases.

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Authors and contacts

Yuan Mei-Ling¹,
Li Wen-Tao^2,3

Corresponding author:Li Wen-Tao,wtlee1982@163.com

Funds:Project supported by the Youth Fund of Education Department of Liaoning Province, China (Grant No. LQ2017001).

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格点范围和大小	$R \in \left[ {0.1,16} \right],{N_R} = 279,N_R^{{\rm{int}}} = 159$
格点范围和大小	$r \in \left[ {0.1,15} \right],{N_r} = 279,N_r^{{\rm{asy}}} = 159$
初始波包	R_c= 11.0, ${k_0} = \sqrt {2{E_0}{\mu_R}} $
初始波包	${\varDelta _R} = 0.2 {\rm{exp}}\left[ { - \dfrac{{{{\left( {R - {R_{\rm{c}}}} \right)}^2}}}{{2\varDelta _R^2}}} \right]{\rm{cos}}\left( {{k_0}R} \right)$; 其中E₀= 0.5 eV
总传播时间	30000
最大总角动量J	70

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Vol. 68, Issue 8 - 2019-04-20

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