Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment

Autores
Cabanillas Vidosa, Ivan; Rossa, Maximiliano; Pino, Gustavo Ariel; Ferrero, Juan Carlos; Cobos, Carlos Jorge
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The ionization energies (IEe´s) of small BaOH(H2O)m clusters (m = 1-3), as generated in a laser vaporization-supersonic expansion source have been determined by laser photoionization experiments over the 3.65?4.55 eV energy range. Complementary ab initio studies show that the IEe´s are in good agreement with computed adiabatic ionization energies, and that BaOH(H2O)m structures with a direct coordination of the Ba atom to water molecules are favored over those that are characterized by H-bonded networks involving H2O molecules and the OH group of BaOH. Additional calculations have been performed on the hydration energies for the most stable isomers of the relevant BaOH(H2O)1-3 clusters. A comparison is made between the closed-shell title system and the results of related theoretical studies on the open-shell alkali monohydroxides, which allows for an interpretation of the opposite trends that are found in the cluster size dependence of the vertical ionization energies for both series of systems, and highlights the role of the BaOH unpaired electron in its ionization process. Altogether, the present evidence suggests for the initial steps of the BaOH hydration process to be dominated by electrostatic and polarization interactions between the Ba+ and OH? ion cores, which become both increasingly solvated upon sequential addition of water molecules.
Fil: Cabanillas Vidosa, Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Rossa, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
Fil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
Fil: Ferrero, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
SOLVATION
WATER CLUSTERS
ALKALINE-EARTH CONTAINING RADICALS
IONIZATION ENERGIES
AB INITIO CALCULATIONS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/7641
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/7641
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and ExperimentCabanillas Vidosa, IvanRossa, MaximilianoPino, Gustavo ArielFerrero, Juan CarlosCobos, Carlos JorgeSOLVATIONWATER CLUSTERSALKALINE-EARTH CONTAINING RADICALSIONIZATION ENERGIESAB INITIO CALCULATIONShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The ionization energies (IEe´s) of small BaOH(H2O)m clusters (m = 1-3), as generated in a laser vaporization-supersonic expansion source have been determined by laser photoionization experiments over the 3.65?4.55 eV energy range. Complementary ab initio studies show that the IEe´s are in good agreement with computed adiabatic ionization energies, and that BaOH(H2O)m structures with a direct coordination of the Ba atom to water molecules are favored over those that are characterized by H-bonded networks involving H2O molecules and the OH group of BaOH. Additional calculations have been performed on the hydration energies for the most stable isomers of the relevant BaOH(H2O)1-3 clusters. A comparison is made between the closed-shell title system and the results of related theoretical studies on the open-shell alkali monohydroxides, which allows for an interpretation of the opposite trends that are found in the cluster size dependence of the vertical ionization energies for both series of systems, and highlights the role of the BaOH unpaired electron in its ionization process. Altogether, the present evidence suggests for the initial steps of the BaOH hydration process to be dominated by electrostatic and polarization interactions between the Ba+ and OH? ion cores, which become both increasingly solvated upon sequential addition of water molecules.Fil: Cabanillas Vidosa, Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Rossa, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; ArgentinaFil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; ArgentinaFil: Ferrero, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; ArgentinaFil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaAmerican Chemical Society2013-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/7641Cabanillas Vidosa, Ivan; Rossa, Maximiliano; Pino, Gustavo Ariel; Ferrero, Juan Carlos; Cobos, Carlos Jorge; Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment; American Chemical Society; Journal Of Physical Chemistry A; 117; 6-2013; 4997-50061089-5639enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp312678sinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp312678sinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:24:32Zoai:ri.conicet.gov.ar:11336/7641instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:24:32.764CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment
title Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment
spellingShingle Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment
Cabanillas Vidosa, Ivan
SOLVATION
WATER CLUSTERS
ALKALINE-EARTH CONTAINING RADICALS
IONIZATION ENERGIES
AB INITIO CALCULATIONS
title_short Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment
title_full Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment
title_fullStr Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment
title_full_unstemmed Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment
title_sort Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment
dc.creator.none.fl_str_mv Cabanillas Vidosa, Ivan
Rossa, Maximiliano
Pino, Gustavo Ariel
Ferrero, Juan Carlos
Cobos, Carlos Jorge
author Cabanillas Vidosa, Ivan
author_facet Cabanillas Vidosa, Ivan
Rossa, Maximiliano
Pino, Gustavo Ariel
Ferrero, Juan Carlos
Cobos, Carlos Jorge
author_role author
author2 Rossa, Maximiliano
Pino, Gustavo Ariel
Ferrero, Juan Carlos
Cobos, Carlos Jorge
author2_role author
author
author
author
dc.subject.none.fl_str_mv SOLVATION
WATER CLUSTERS
ALKALINE-EARTH CONTAINING RADICALS
IONIZATION ENERGIES
AB INITIO CALCULATIONS
topic SOLVATION
WATER CLUSTERS
ALKALINE-EARTH CONTAINING RADICALS
IONIZATION ENERGIES
AB INITIO CALCULATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The ionization energies (IEe´s) of small BaOH(H2O)m clusters (m = 1-3), as generated in a laser vaporization-supersonic expansion source have been determined by laser photoionization experiments over the 3.65?4.55 eV energy range. Complementary ab initio studies show that the IEe´s are in good agreement with computed adiabatic ionization energies, and that BaOH(H2O)m structures with a direct coordination of the Ba atom to water molecules are favored over those that are characterized by H-bonded networks involving H2O molecules and the OH group of BaOH. Additional calculations have been performed on the hydration energies for the most stable isomers of the relevant BaOH(H2O)1-3 clusters. A comparison is made between the closed-shell title system and the results of related theoretical studies on the open-shell alkali monohydroxides, which allows for an interpretation of the opposite trends that are found in the cluster size dependence of the vertical ionization energies for both series of systems, and highlights the role of the BaOH unpaired electron in its ionization process. Altogether, the present evidence suggests for the initial steps of the BaOH hydration process to be dominated by electrostatic and polarization interactions between the Ba+ and OH? ion cores, which become both increasingly solvated upon sequential addition of water molecules.
Fil: Cabanillas Vidosa, Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Rossa, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
Fil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
Fil: Ferrero, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description The ionization energies (IEe´s) of small BaOH(H2O)m clusters (m = 1-3), as generated in a laser vaporization-supersonic expansion source have been determined by laser photoionization experiments over the 3.65?4.55 eV energy range. Complementary ab initio studies show that the IEe´s are in good agreement with computed adiabatic ionization energies, and that BaOH(H2O)m structures with a direct coordination of the Ba atom to water molecules are favored over those that are characterized by H-bonded networks involving H2O molecules and the OH group of BaOH. Additional calculations have been performed on the hydration energies for the most stable isomers of the relevant BaOH(H2O)1-3 clusters. A comparison is made between the closed-shell title system and the results of related theoretical studies on the open-shell alkali monohydroxides, which allows for an interpretation of the opposite trends that are found in the cluster size dependence of the vertical ionization energies for both series of systems, and highlights the role of the BaOH unpaired electron in its ionization process. Altogether, the present evidence suggests for the initial steps of the BaOH hydration process to be dominated by electrostatic and polarization interactions between the Ba+ and OH? ion cores, which become both increasingly solvated upon sequential addition of water molecules.
publishDate 2013
dc.date.none.fl_str_mv 2013-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/7641
Cabanillas Vidosa, Ivan; Rossa, Maximiliano; Pino, Gustavo Ariel; Ferrero, Juan Carlos; Cobos, Carlos Jorge; Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment; American Chemical Society; Journal Of Physical Chemistry A; 117; 6-2013; 4997-5006
1089-5639
url http://hdl.handle.net/11336/7641
identifier_str_mv Cabanillas Vidosa, Ivan; Rossa, Maximiliano; Pino, Gustavo Ariel; Ferrero, Juan Carlos; Cobos, Carlos Jorge; Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment; American Chemical Society; Journal Of Physical Chemistry A; 117; 6-2013; 4997-5006
1089-5639
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp312678s
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp312678s
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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