Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling

[EN]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-molecul...

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Autores: Mazo Sevillano, Pablo del, Félix-González, D., Aguado, A., Sanz-Sanz, C., Kwon, D.-H., Roncero, O.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Institución:Universidad de Salamanca (USAL)
Repositorio:GREDOS. Repositorio Institucional de la Universidad de Salamanca
OAI Identifier:oai:gredos.usal.es:10366/170278
Acceso en línea:http://hdl.handle.net/10366/170278
Access Level:acceso abierto
Palabra clave:Potential energy surfaces
Non-adiabatic dynamics
Isotopic and vibrational effects
Plasmas
Astrochemistry
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spelling Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modellingMazo Sevillano, Pablo delFélix-González, D.Aguado, A.Sanz-Sanz, C.Kwon, D.-H.Roncero, O.Potential energy surfacesNon-adiabatic dynamicsIsotopic and vibrational effectsPlasmasAstrochemistry[EN]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 analysed 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). 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 H+ 2 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 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.Taylor&Francis202620262023info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10366/170278reponame:GREDOS. Repositorio Institucional de la Universidad de Salamancainstname:Universidad de Salamanca (USAL)InglésPID2021-122549NBC2CA4/RSUE/2022-00287info:eu-repo/semantics/openAccessoai:gredos.usal.es:10366/1702782026-06-07T06:28:51Z
dc.title.none.fl_str_mv Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
title Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
spellingShingle Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
Mazo Sevillano, Pablo del
Potential energy surfaces
Non-adiabatic dynamics
Isotopic and vibrational effects
Plasmas
Astrochemistry
title_short Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
title_full Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
title_fullStr Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
title_full_unstemmed Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
title_sort Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling
dc.creator.none.fl_str_mv Mazo Sevillano, Pablo del
Félix-González, D.
Aguado, A.
Sanz-Sanz, C.
Kwon, D.-H.
Roncero, O.
author Mazo Sevillano, Pablo del
author_facet Mazo Sevillano, Pablo del
Félix-González, D.
Aguado, A.
Sanz-Sanz, C.
Kwon, D.-H.
Roncero, O.
author_role author
author2 Félix-González, D.
Aguado, A.
Sanz-Sanz, C.
Kwon, D.-H.
Roncero, O.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Potential energy surfaces
Non-adiabatic dynamics
Isotopic and vibrational effects
Plasmas
Astrochemistry
topic Potential energy surfaces
Non-adiabatic dynamics
Isotopic and vibrational effects
Plasmas
Astrochemistry
description [EN]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 analysed 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). 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 H+ 2 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 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.
publishDate 2023
dc.date.none.fl_str_mv 2023
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10366/170278
url http://hdl.handle.net/10366/170278
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv PID2021-122549NBC2
CA4/RSUE/2022-00287
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Taylor&Francis
publisher.none.fl_str_mv Taylor&Francis
dc.source.none.fl_str_mv reponame:GREDOS. Repositorio Institucional de la Universidad de Salamanca
instname:Universidad de Salamanca (USAL)
instname_str Universidad de Salamanca (USAL)
reponame_str GREDOS. Repositorio Institucional de la Universidad de Salamanca
collection GREDOS. Repositorio Institucional de la Universidad de Salamanca
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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