Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction

11 pags., 7 figs.

Detalles Bibliográficos
Autores: Roncero, Octavio, Andrianarijaona, V., Aguado, A., Sanz-Sanz, Cristina
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/277991
Acceso en línea:http://hdl.handle.net/10261/277991
Access Level:acceso abierto
Palabra clave:Charge transfer
Quantum dynamics
Non-adiabatic dynamics
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spelling Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reactionRoncero, OctavioAndrianarijaona, V.Aguado, A.Sanz-Sanz, CristinaCharge transferQuantum dynamicsNon-adiabatic dynamics11 pags., 7 figs.The H + D (Formula presented.) (v = 0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different channels: non-reactive charge transfer, reactive charge transfer, and exchange reaction. The three processes proceed via the electronic transition from the first excited to the ground electronic state. The cross section for the three processes increases with the initial vibrational excitation. The non-reactive charge transfer process is the dominant channel, whose branching ratio increases with collision energy, and it compares well with experimental measurements at collision energies around 0.5 eV. For lower energies the experimental cross section is considerably higher, suggesting that it corresponds to higher vibrational excitation of D (Formula presented.) (v) reactants. Further experimental studies of this reaction and isotopic variants are needed, where conditions are controlled to obtain a better analysis of the vibrational effects of the D (Formula presented.) reagents.The research leading to these results has received fundings from Ministerio de Ciencia e Innovación (MICINN) (Spain) under grant FIS2017-83473-C2. V. Andrianarijaona is supported by the National Science Foundation (NSF) through Grant No. PHY - 1530944.Taylor & FrancisMinisterio de Ciencia e Innovación (España)National Science Foundation (US)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2022202220212022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/277991reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-83473-C2-1-Phttp://dx.doi.org/10.1080/00268976.2021.1948125Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2779912026-05-22T06:33:51Z
dc.title.none.fl_str_mv Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction
title Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction
spellingShingle Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction
Roncero, Octavio
Charge transfer
Quantum dynamics
Non-adiabatic dynamics
title_short Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction
title_full Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction
title_fullStr Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction
title_full_unstemmed Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction
title_sort Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction
dc.creator.none.fl_str_mv Roncero, Octavio
Andrianarijaona, V.
Aguado, A.
Sanz-Sanz, Cristina
author Roncero, Octavio
author_facet Roncero, Octavio
Andrianarijaona, V.
Aguado, A.
Sanz-Sanz, Cristina
author_role author
author2 Andrianarijaona, V.
Aguado, A.
Sanz-Sanz, Cristina
author2_role author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
National Science Foundation (US)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Charge transfer
Quantum dynamics
Non-adiabatic dynamics
topic Charge transfer
Quantum dynamics
Non-adiabatic dynamics
description 11 pags., 7 figs.
publishDate 2021
dc.date.none.fl_str_mv 2021
2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/277991
url http://hdl.handle.net/10261/277991
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-83473-C2-1-P
http://dx.doi.org/10.1080/00268976.2021.1948125
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Taylor & Francis
publisher.none.fl_str_mv Taylor & Francis
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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