Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
Entity
UAM. Departamento de Química Física AplicadaPublisher
Taylor and Francis Ltd.Date
2023-01-01Citation
10.1080/00268976.2023.2183071
Molecular Physics (2023): e2183071
ISSN
0026-8976DOI
10.1080/00268976.2023.2183071Project
Gobierno de España. PID2021-122549NBC2Subjects
astrochemistry; isotopic and vibrational effects; non-adiabatic dynamics; plasmas; Potential energy surfaces; QuímicaRights
© 2023 The AuthorsAbstract
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 (Formula presented.) 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 analysed in detail. The reaction cross section for collision energies above 1 eV increases significantly with the increasing of the vibrational excitation of (Formula presented.) ((Formula presented.)), for values up to (Formula presented.) =6. The total reaction cross section (including the double fragmentation channel) obtained for (Formula presented.) =6 matches the new experimental results obtained by Savic, Schlemmer and Gerlich [Chem. Phys. Chem. 21 (13), 1429.1435 (2020). doi:10.1002/cphc.v21.13]. 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 (Formula presented.) reactants. On the contrary, for collision energies below 1 eV, the cross section is determined by the long range behaviour of the potential and do not depend strongly on the vibrational state of (Formula presented.). 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 (Formula presented.) in the plasma is affected by the potential energy surface used
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Google Scholar:Mazo Sevillano, Pablo del
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Félix González, Daniel
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Aguado, A.
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Sanz-Sanz, C.
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Kwon, D. H.
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Roncero, O.
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