تقرير
Vibrational, non-adiabatic and isotopic effects in the dynamics of the H$_2$ + H$_2^+$ $\rightarrow$ H$_3^+$ + H reaction: application to plasma modeling
| العنوان: | Vibrational, non-adiabatic and isotopic effects in the dynamics of the H$_2$ + H$_2^+$ $\rightarrow$ H$_3^+$ + H reaction: application to plasma modeling |
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| المؤلفون: | del Mazo-Sevillano, P., Félix-González, D., Aguado, A., Sanz-Sanz, C., Kwon, D. -H., Roncero, O. |
| المصدر: | Molecular Physics (2023) |
| سنة النشر: | 2023 |
| المجموعة: | Astrophysics Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics, Astrophysics - Solar and Stellar Astrophysics, Physics - Plasma Physics |
| الوصف: | The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H$_2^+$ reactant. A new potential energy surface is developed based on a Neural Network many body correction of a triatomics-in-molecules potential, which significantly improves the accuracy of the potential up to energies of 17 eV, higher than in other previous fits.The effect of the fit accuracy and the non-adiabatic transitions on the dynamics are analyzed in detail.The reaction cross section for collision energies above 1 eV increases significantly with the increasing of the vibrational excitation of H$_2^+$($v'$), for values up to $v'$=6. The total reaction cross section (including the double fragmentation channel) obtained for $v'$=6 matches the new experimental results obtained by Savic, Schlemmer and Gerlich [Chem. Phys. Chem. 21 (13), 1429.1435(2020)]. The differences among several experimental setups, for collision energies above 1 eV, showing cross sections scattered/dispersed over a rather wide interval, can be explained by the differences in the vibrational excitations obtained in the formation of H$_2^+$ reactants. On the contrary, for collision energies below 1 eV, the cross section is determined by the long range behavior of the potential and do not depend strongly on the vibrational state of H$_2^+$. In addition in this study, the calculated reaction cross sections are used in a plasma model and compared with previous results. We conclude that the efficiency of the formation of H$_3^+$ in the plasma is affected by the potential energy surface used. Comment: 26 pages, 11 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1080/00268976.2023.2183071 |
| URL الوصول: | http://arxiv.org/abs/2303.01828 |
| رقم الأكسشن: | edsarx.2303.01828 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1080/00268976.2023.2183071 |
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