New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations

Autores
Rossa, Maximiliano; Cabanillas Vidosa, Ivan; Pino, Gustavo Ariel; Ferrero, Juan Carlos
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adiabatic ionization potential of the BaOH radical, as generated in a laser vaporization-supersonic expansion source has been determined by laser photoionization experiments to be (4.55 ± 0.03) eV. This value supports the three lowest out of seven previous experimental estimates, the former ranging from 4.35 to 4.62 eV. The present result is compared to ab initio calculations, as performed using both quantum chemistry at different levels of theory and density functional theory, and trying several effective core potentials and their accompanying basis sets for Ba. The most satisfactory agreement is obtained for either the adiabatic or vertical ionization potentials that derive from post-Hartree-Fock MP2 and CCSD(T) treatments of electron correlation, along with consideration of relativistic effects and extensive basis sets for Ba, in both BaOH and BaOH +. Such conclusions extend to the results of related calculations on the Ba-OH dissociation energies of BaOH and BaOH +, which were performed to help in calibrating the present computational study. Bonding in BaOHBaOH +, as well as possible sources of discrepancy with previous experimental determinations of the BaOH adiabatic ionization potential are discussed. © 2012 American Institute of Physics.
Fil: Rossa, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Cabanillas Vidosa, Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Ferrero, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
Laser photoionization
Adiabatic ionization potential
Alkaline-earth containing radicals
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:11336/62488
Acceder
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network_name_str CONICET Digital (CONICET)
spelling New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculationsRossa, MaximilianoCabanillas Vidosa, IvanPino, Gustavo ArielFerrero, Juan CarlosLaser photoionizationAdiabatic ionization potentialAlkaline-earth containing radicalsAb initio calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The adiabatic ionization potential of the BaOH radical, as generated in a laser vaporization-supersonic expansion source has been determined by laser photoionization experiments to be (4.55 ± 0.03) eV. This value supports the three lowest out of seven previous experimental estimates, the former ranging from 4.35 to 4.62 eV. The present result is compared to ab initio calculations, as performed using both quantum chemistry at different levels of theory and density functional theory, and trying several effective core potentials and their accompanying basis sets for Ba. The most satisfactory agreement is obtained for either the adiabatic or vertical ionization potentials that derive from post-Hartree-Fock MP2 and CCSD(T) treatments of electron correlation, along with consideration of relativistic effects and extensive basis sets for Ba, in both BaOH and BaOH +. Such conclusions extend to the results of related calculations on the Ba-OH dissociation energies of BaOH and BaOH +, which were performed to help in calibrating the present computational study. Bonding in BaOHBaOH +, as well as possible sources of discrepancy with previous experimental determinations of the BaOH adiabatic ionization potential are discussed. © 2012 American Institute of Physics.Fil: Rossa, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Cabanillas Vidosa, Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Ferrero, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaAmerican Institute of Physics2012-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/62488Rossa, Maximiliano; Cabanillas Vidosa, Ivan; Pino, Gustavo Ariel; Ferrero, Juan Carlos; New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations; American Institute of Physics; Journal of Chemical Physics; 136; 6; 2-2012; 643031-6430380021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3682283info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.3682283info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:16:18Zoai:ri.conicet.gov.ar:11336/62488instacron: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 10:16:18.361CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
title New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
spellingShingle New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
Rossa, Maximiliano
Laser photoionization
Adiabatic ionization potential
Alkaline-earth containing radicals
Ab initio calculations
title_short New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
title_full New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
title_fullStr New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
title_full_unstemmed New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
title_sort New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
dc.creator.none.fl_str_mv Rossa, Maximiliano
Cabanillas Vidosa, Ivan
Pino, Gustavo Ariel
Ferrero, Juan Carlos
author Rossa, Maximiliano
author_facet Rossa, Maximiliano
Cabanillas Vidosa, Ivan
Pino, Gustavo Ariel
Ferrero, Juan Carlos
author_role author
author2 Cabanillas Vidosa, Ivan
Pino, Gustavo Ariel
Ferrero, Juan Carlos
author2_role author
author
author
dc.subject.none.fl_str_mv Laser photoionization
Adiabatic ionization potential
Alkaline-earth containing radicals
Ab initio calculations
topic Laser photoionization
Adiabatic ionization potential
Alkaline-earth containing radicals
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 adiabatic ionization potential of the BaOH radical, as generated in a laser vaporization-supersonic expansion source has been determined by laser photoionization experiments to be (4.55 ± 0.03) eV. This value supports the three lowest out of seven previous experimental estimates, the former ranging from 4.35 to 4.62 eV. The present result is compared to ab initio calculations, as performed using both quantum chemistry at different levels of theory and density functional theory, and trying several effective core potentials and their accompanying basis sets for Ba. The most satisfactory agreement is obtained for either the adiabatic or vertical ionization potentials that derive from post-Hartree-Fock MP2 and CCSD(T) treatments of electron correlation, along with consideration of relativistic effects and extensive basis sets for Ba, in both BaOH and BaOH +. Such conclusions extend to the results of related calculations on the Ba-OH dissociation energies of BaOH and BaOH +, which were performed to help in calibrating the present computational study. Bonding in BaOHBaOH +, as well as possible sources of discrepancy with previous experimental determinations of the BaOH adiabatic ionization potential are discussed. © 2012 American Institute of Physics.
Fil: Rossa, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Cabanillas Vidosa, Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Ferrero, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description The adiabatic ionization potential of the BaOH radical, as generated in a laser vaporization-supersonic expansion source has been determined by laser photoionization experiments to be (4.55 ± 0.03) eV. This value supports the three lowest out of seven previous experimental estimates, the former ranging from 4.35 to 4.62 eV. The present result is compared to ab initio calculations, as performed using both quantum chemistry at different levels of theory and density functional theory, and trying several effective core potentials and their accompanying basis sets for Ba. The most satisfactory agreement is obtained for either the adiabatic or vertical ionization potentials that derive from post-Hartree-Fock MP2 and CCSD(T) treatments of electron correlation, along with consideration of relativistic effects and extensive basis sets for Ba, in both BaOH and BaOH +. Such conclusions extend to the results of related calculations on the Ba-OH dissociation energies of BaOH and BaOH +, which were performed to help in calibrating the present computational study. Bonding in BaOHBaOH +, as well as possible sources of discrepancy with previous experimental determinations of the BaOH adiabatic ionization potential are discussed. © 2012 American Institute of Physics.
publishDate 2012
dc.date.none.fl_str_mv 2012-02
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/11336/62488
Rossa, Maximiliano; Cabanillas Vidosa, Ivan; Pino, Gustavo Ariel; Ferrero, Juan Carlos; New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations; American Institute of Physics; Journal of Chemical Physics; 136; 6; 2-2012; 643031-643038
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/62488
identifier_str_mv Rossa, Maximiliano; Cabanillas Vidosa, Ivan; Pino, Gustavo Ariel; Ferrero, Juan Carlos; New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations; American Institute of Physics; Journal of Chemical Physics; 136; 6; 2-2012; 643031-643038
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3682283
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.3682283
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
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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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