Investigating the electronic properties and structural features of MgH and of MgH−anions

[EN]In the present paper we analyze in detail several properties of the MgH − anion and the MgH neutral molecule using accurate ab initio quantum computational methods in order to establish with a higher reliability specific molecular features like the gas-phase electron affinity, the Franck-Condon...

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Autores: González Sánchez, Lola, Gómez Carrasco, Susana Raquel, Santadaría, Alberto M., Gianturco, Franco A., Wester, Roland
Tipo de documento: artigo
Data de publicação:2017
País:España
Recursos:Universidad de Salamanca (USAL)
Repositório:GREDOS. Repositorio Institucional de la Universidad de Salamanca
OAI Identifier:oai:gredos.usal.es:10366/138690
Acesso em linha:http://hdl.handle.net/10366/138690
Access Level:Acceso aberto
Palavra-chave:Atomic and molecular physics
Atomic & molecular collisions
Interatomic & molecular potentials
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spelling Investigating the electronic properties and structural features of MgH and of MgH−anionsGonzález Sánchez, LolaGómez Carrasco, Susana RaquelSantadaría, Alberto M.Gianturco, Franco A.Wester, RolandAtomic and molecular physicsAtomic & molecular collisionsInteratomic & molecular potentials[EN]In the present paper we analyze in detail several properties of the MgH − anion and the MgH neutral molecule using accurate ab initio quantum computational methods in order to establish with a higher reliability specific molecular features like the gas-phase electron affinity, the Franck-Condon factors for excitation of the neutral and of its anion to their lower electronic states, and the general feasibility of employing the anion in photodetachment experiments after its confinement in cold ion traps. The calculations suggest that the electron affinity value is in agreement with an existing early experiment and, further, places on it an error bar smaller than that given before. Accurate zero-point-energy corrections are also included in our calculations and their effects discussed.American Physical Society (Nueva York, Estados Unidos)201820182017info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10366/138690reponame:GREDOS. Repositorio Institucional de la Universidad de Salamancainstname:Universidad de Salamanca (USAL)InglésCTQ2012-37404- C02CTQ2015-65033-PCSD2009-00038Attribution-NonCommercial-NoDerivs 3.0 Unportedhttps://creativecommons.org/licenses/by-nc-nd/3.0/info:eu-repo/semantics/openAccessoai:gredos.usal.es:10366/1386902026-06-07T06:28:51Z
dc.title.none.fl_str_mv Investigating the electronic properties and structural features of MgH and of MgH−anions
title Investigating the electronic properties and structural features of MgH and of MgH−anions
spellingShingle Investigating the electronic properties and structural features of MgH and of MgH−anions
González Sánchez, Lola
Atomic and molecular physics
Atomic & molecular collisions
Interatomic & molecular potentials
title_short Investigating the electronic properties and structural features of MgH and of MgH−anions
title_full Investigating the electronic properties and structural features of MgH and of MgH−anions
title_fullStr Investigating the electronic properties and structural features of MgH and of MgH−anions
title_full_unstemmed Investigating the electronic properties and structural features of MgH and of MgH−anions
title_sort Investigating the electronic properties and structural features of MgH and of MgH−anions
dc.creator.none.fl_str_mv González Sánchez, Lola
Gómez Carrasco, Susana Raquel
Santadaría, Alberto M.
Gianturco, Franco A.
Wester, Roland
author González Sánchez, Lola
author_facet González Sánchez, Lola
Gómez Carrasco, Susana Raquel
Santadaría, Alberto M.
Gianturco, Franco A.
Wester, Roland
author_role author
author2 Gómez Carrasco, Susana Raquel
Santadaría, Alberto M.
Gianturco, Franco A.
Wester, Roland
author2_role author
author
author
author
dc.subject.none.fl_str_mv Atomic and molecular physics
Atomic & molecular collisions
Interatomic & molecular potentials
topic Atomic and molecular physics
Atomic & molecular collisions
Interatomic & molecular potentials
description [EN]In the present paper we analyze in detail several properties of the MgH − anion and the MgH neutral molecule using accurate ab initio quantum computational methods in order to establish with a higher reliability specific molecular features like the gas-phase electron affinity, the Franck-Condon factors for excitation of the neutral and of its anion to their lower electronic states, and the general feasibility of employing the anion in photodetachment experiments after its confinement in cold ion traps. The calculations suggest that the electron affinity value is in agreement with an existing early experiment and, further, places on it an error bar smaller than that given before. Accurate zero-point-energy corrections are also included in our calculations and their effects discussed.
publishDate 2017
dc.date.none.fl_str_mv 2017
2018
2018
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10366/138690
url http://hdl.handle.net/10366/138690
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv CTQ2012-37404- C02
CTQ2015-65033-P
CSD2009-00038
dc.rights.none.fl_str_mv Attribution-NonCommercial-NoDerivs 3.0 Unported
https://creativecommons.org/licenses/by-nc-nd/3.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution-NonCommercial-NoDerivs 3.0 Unported
https://creativecommons.org/licenses/by-nc-nd/3.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Physical Society (Nueva York, Estados Unidos)
publisher.none.fl_str_mv American Physical Society (Nueva York, Estados Unidos)
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 15.198674

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