Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH

A new set of six accurate ab initio potential energy surfaces (PESs) is presented for the first three singlet and triplet states of LiH2+ (1,21A′, 11A′′, 1,23A′, and 13A′′ states, where four of them are investigated for the first time), which have allowed new detailed studies gaining a global view o...

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Detalles Bibliográficos
Autores: Hernández-Rodríguez, Javier, Sanz Sanz, Cristina, Enríquez, Pedro Alberto, González, Miguel, Paniagua Caparros, Miguel
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/714429
Acceso en línea:http://hdl.handle.net/10486/714429
https://dx.doi.org/10.1039/d3cp02959j
Access Level:acceso abierto
Palabra clave:Molecular physics
potential energy
potential energy surfaces
quantum chemistry
Química
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spelling Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiHHernández-Rodríguez, JavierSanz Sanz, CristinaEnríquez, Pedro AlbertoGonzález, MiguelPaniagua Caparros, MiguelMolecular physicspotential energypotential energy surfacesquantum chemistryQuímicaA new set of six accurate ab initio potential energy surfaces (PESs) is presented for the first three singlet and triplet states of LiH2+ (1,21A′, 11A′′, 1,23A′, and 13A′′ states, where four of them are investigated for the first time), which have allowed new detailed studies gaining a global view on this interesting system. These states are relevant for the study of the most important reactions of lithium chemistry in the early universe. More than 45 000 energy points were calculated using the multi-reference configuration interaction level of theory using explicitly correlated methods (ic-MRCI-F12), and the results obtained for each individual electronic state were fitted to an analytical function. Using quasiclassical trajectories and considering the initial diatomic fragment in the ground rovibrational state, we have determined the integral cross sections for the H + LiH+(X2Σ+, C2Π) and H+ + LiH(X1Σ+, B1Π) reactions. In these calculations all available reaction channels were considered: the chemically most important H or H+ transfer/abstraction as well as atom exchange and collision induced dissociation for up to 1.0 eV of collision energyThis work has been supported by the Spanish Ministry of Science and Innovation (Excellence MDM CEX2021-001202-M and MDM-2017-0767 Grants and PID2021-122549NB-C22 and PID2020-113147GA-I00 Projects). Moreover, some support has been provided by the Autonomous Government of Catalonia (2017SGR 348 and 2021SGR 354 Projects). The dynamics calculations were performed using the Beronia cluster (Universidad de La Rioja), which is supported by the FEDER-MINECO UNLR-094E-2C-225 Grant. Thanks are also given to the COST Action CA211101 (European Cooperation in Science and Technology)Royal Society of ChemistryDepartamento de Química Física AplicadaFacultad de Ciencias20232023-09-27research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/714429https://dx.doi.org/10.1039/d3cp02959jreponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial 4.0 Internationalhttp://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/7144292026-06-23T12:46:27Z
dc.title.none.fl_str_mv Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
title Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
spellingShingle Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
Hernández-Rodríguez, Javier
Molecular physics
potential energy
potential energy surfaces
quantum chemistry
Química
title_short Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
title_full Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
title_fullStr Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
title_full_unstemmed Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
title_sort Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
dc.creator.none.fl_str_mv Hernández-Rodríguez, Javier
Sanz Sanz, Cristina
Enríquez, Pedro Alberto
González, Miguel
Paniagua Caparros, Miguel
author Hernández-Rodríguez, Javier
author_facet Hernández-Rodríguez, Javier
Sanz Sanz, Cristina
Enríquez, Pedro Alberto
González, Miguel
Paniagua Caparros, Miguel
author_role author
author2 Sanz Sanz, Cristina
Enríquez, Pedro Alberto
González, Miguel
Paniagua Caparros, Miguel
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Química Física Aplicada
Facultad de Ciencias
dc.subject.none.fl_str_mv Molecular physics
potential energy
potential energy surfaces
quantum chemistry
Química
topic Molecular physics
potential energy
potential energy surfaces
quantum chemistry
Química
description A new set of six accurate ab initio potential energy surfaces (PESs) is presented for the first three singlet and triplet states of LiH2+ (1,21A′, 11A′′, 1,23A′, and 13A′′ states, where four of them are investigated for the first time), which have allowed new detailed studies gaining a global view on this interesting system. These states are relevant for the study of the most important reactions of lithium chemistry in the early universe. More than 45 000 energy points were calculated using the multi-reference configuration interaction level of theory using explicitly correlated methods (ic-MRCI-F12), and the results obtained for each individual electronic state were fitted to an analytical function. Using quasiclassical trajectories and considering the initial diatomic fragment in the ground rovibrational state, we have determined the integral cross sections for the H + LiH+(X2Σ+, C2Π) and H+ + LiH(X1Σ+, B1Π) reactions. In these calculations all available reaction channels were considered: the chemically most important H or H+ transfer/abstraction as well as atom exchange and collision induced dissociation for up to 1.0 eV of collision energy
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-09-27
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/714429
https://dx.doi.org/10.1039/d3cp02959j
url http://hdl.handle.net/10486/714429
https://dx.doi.org/10.1039/d3cp02959j
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial 4.0 International
http://creativecommons.org/licenses/by-nc/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial 4.0 International
http://creativecommons.org/licenses/by-nc/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.812455

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