On the molecular structure of uranium dicarbide: T-shape versus linear isomers

Autores
Zalazar, Maria Fernanda; Rayon, Victor M.; Largo, Antonio
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A theoretical study of the molecular structure of uranium dicarbide has been carried out employing DFT, coupled cluster, and multiconfigurational methods. A triangular species, corresponding to a 5A 2 electronic state, has been found to be the most stable UC 2 species. A triplet linear CUC species, which has been observed in recent infrared spectroscopy experiments, lies much higher in energy. A topological analysis of the electronic density has also been carried out. The triangular species is shown to be in fact a T-shape structure with a U-C interaction which can be considered to be a closed-shell interaction.
Fil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
Fil: Rayon, Victor M.. Universidad de Valladolid. Facultad de Ciencias; España
Fil: Largo, Antonio. Universidad de Valladolid. Facultad de Ciencias; España
Materia
URANIUM DICARBIDE
MOLECULAR STRUCTURE
AB INITIO METHODS
RELATIVE STABILITIES
TOPOLOGICAL ANALYSIS OF THE ELECTRONIC DENSITY
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:11336/188921
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/188921
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On the molecular structure of uranium dicarbide: T-shape versus linear isomersZalazar, Maria FernandaRayon, Victor M.Largo, AntonioURANIUM DICARBIDEMOLECULAR STRUCTUREAB INITIO METHODSRELATIVE STABILITIESTOPOLOGICAL ANALYSIS OF THE ELECTRONIC DENSITYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A theoretical study of the molecular structure of uranium dicarbide has been carried out employing DFT, coupled cluster, and multiconfigurational methods. A triangular species, corresponding to a 5A 2 electronic state, has been found to be the most stable UC 2 species. A triplet linear CUC species, which has been observed in recent infrared spectroscopy experiments, lies much higher in energy. A topological analysis of the electronic density has also been carried out. The triangular species is shown to be in fact a T-shape structure with a U-C interaction which can be considered to be a closed-shell interaction.Fil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; ArgentinaFil: Rayon, Victor M.. Universidad de Valladolid. Facultad de Ciencias; EspañaFil: Largo, Antonio. Universidad de Valladolid. Facultad de Ciencias; EspañaAmerican Chemical Society2012-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/188921Zalazar, Maria Fernanda; Rayon, Victor M.; Largo, Antonio; On the molecular structure of uranium dicarbide: T-shape versus linear isomers; American Chemical Society; Journal of Physical Chemistry A; 116; 11; 3-2012; 2972-29771089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp210300yinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp210300yinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:52:27Zoai:ri.conicet.gov.ar:11336/188921instacron: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:34982025-10-15 14:52:27.827CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the molecular structure of uranium dicarbide: T-shape versus linear isomers
title On the molecular structure of uranium dicarbide: T-shape versus linear isomers
spellingShingle On the molecular structure of uranium dicarbide: T-shape versus linear isomers
Zalazar, Maria Fernanda
URANIUM DICARBIDE
MOLECULAR STRUCTURE
AB INITIO METHODS
RELATIVE STABILITIES
TOPOLOGICAL ANALYSIS OF THE ELECTRONIC DENSITY
title_short On the molecular structure of uranium dicarbide: T-shape versus linear isomers
title_full On the molecular structure of uranium dicarbide: T-shape versus linear isomers
title_fullStr On the molecular structure of uranium dicarbide: T-shape versus linear isomers
title_full_unstemmed On the molecular structure of uranium dicarbide: T-shape versus linear isomers
title_sort On the molecular structure of uranium dicarbide: T-shape versus linear isomers
dc.creator.none.fl_str_mv Zalazar, Maria Fernanda
Rayon, Victor M.
Largo, Antonio
author Zalazar, Maria Fernanda
author_facet Zalazar, Maria Fernanda
Rayon, Victor M.
Largo, Antonio
author_role author
author2 Rayon, Victor M.
Largo, Antonio
author2_role author
author
dc.subject.none.fl_str_mv URANIUM DICARBIDE
MOLECULAR STRUCTURE
AB INITIO METHODS
RELATIVE STABILITIES
TOPOLOGICAL ANALYSIS OF THE ELECTRONIC DENSITY
topic URANIUM DICARBIDE
MOLECULAR STRUCTURE
AB INITIO METHODS
RELATIVE STABILITIES
TOPOLOGICAL ANALYSIS OF THE ELECTRONIC DENSITY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A theoretical study of the molecular structure of uranium dicarbide has been carried out employing DFT, coupled cluster, and multiconfigurational methods. A triangular species, corresponding to a 5A 2 electronic state, has been found to be the most stable UC 2 species. A triplet linear CUC species, which has been observed in recent infrared spectroscopy experiments, lies much higher in energy. A topological analysis of the electronic density has also been carried out. The triangular species is shown to be in fact a T-shape structure with a U-C interaction which can be considered to be a closed-shell interaction.
Fil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
Fil: Rayon, Victor M.. Universidad de Valladolid. Facultad de Ciencias; España
Fil: Largo, Antonio. Universidad de Valladolid. Facultad de Ciencias; España
description A theoretical study of the molecular structure of uranium dicarbide has been carried out employing DFT, coupled cluster, and multiconfigurational methods. A triangular species, corresponding to a 5A 2 electronic state, has been found to be the most stable UC 2 species. A triplet linear CUC species, which has been observed in recent infrared spectroscopy experiments, lies much higher in energy. A topological analysis of the electronic density has also been carried out. The triangular species is shown to be in fact a T-shape structure with a U-C interaction which can be considered to be a closed-shell interaction.
publishDate 2012
dc.date.none.fl_str_mv 2012-03
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/11336/188921
Zalazar, Maria Fernanda; Rayon, Victor M.; Largo, Antonio; On the molecular structure of uranium dicarbide: T-shape versus linear isomers; American Chemical Society; Journal of Physical Chemistry A; 116; 11; 3-2012; 2972-2977
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/188921
identifier_str_mv Zalazar, Maria Fernanda; Rayon, Victor M.; Largo, Antonio; On the molecular structure of uranium dicarbide: T-shape versus linear isomers; American Chemical Society; Journal of Physical Chemistry A; 116; 11; 3-2012; 2972-2977
1089-5639
CONICET Digital
CONICET
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/jp210300y
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp210300y
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
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
_version_ 1846083052707512320
score 13.22299

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