Molecular structure of uranium carbides: Isomers of UC3

Autores
Zalazar, Maria Fernanda; Rayon, Victor M.; Largo, Antonio
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this article, the most relevant isomers of uranium tricarbide are studied through quantum chemical methods. It is found that the most stable isomer has a fan geometry in which the uranium atom is bonded to a quasilinear C3 unit. Both, a rhombic and a ring CU(C2) structures are found about 104–125 kJ/mol higher in energy. Other possible isomers including linear geometries are located even higher. For each structure, we provide predictions for those molecular properties (vibrational frequencies, IR intensities, dipole moments) that could eventually help in their experimental detection. We also discuss the possible routes for the formation of the different UC3 isomers as well as the bonding situation by means of a topological analysis of the electron density
Fil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rayon, Victor M.. Universidad de Valladolid. Facultad de Ciencias; España
Fil: Largo, Antonio. Universidad de Valladolid. Facultad de Ciencias; España
Materia
URANIUM CARBIDES
MOLECULAR STRUCTURE
AB INITIO CALCULATIONS
ELECTRON 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:11336/8657
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/8657
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Molecular structure of uranium carbides: Isomers of UC3Zalazar, Maria FernandaRayon, Victor M.Largo, AntonioURANIUM CARBIDESMOLECULAR STRUCTUREAB INITIO CALCULATIONSELECTRON DENSITYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this article, the most relevant isomers of uranium tricarbide are studied through quantum chemical methods. It is found that the most stable isomer has a fan geometry in which the uranium atom is bonded to a quasilinear C3 unit. Both, a rhombic and a ring CU(C2) structures are found about 104–125 kJ/mol higher in energy. Other possible isomers including linear geometries are located even higher. For each structure, we provide predictions for those molecular properties (vibrational frequencies, IR intensities, dipole moments) that could eventually help in their experimental detection. We also discuss the possible routes for the formation of the different UC3 isomers as well as the bonding situation by means of a topological analysis of the electron densityFil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rayon, Victor M.. Universidad de Valladolid. Facultad de Ciencias; EspañaFil: Largo, Antonio. Universidad de Valladolid. Facultad de Ciencias; EspañaAmerican Institute Of Physics2013-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/8657Zalazar, Maria Fernanda; Rayon, Victor M.; Largo, Antonio; Molecular structure of uranium carbides: Isomers of UC3; American Institute Of Physics; Journal Of Chemical Physics; 138; 3-2013; 1-9; 1143070021-9606enginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4795237info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/138/11/10.1063/1.4795237info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:38:43Zoai:ri.conicet.gov.ar:11336/8657instacron: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 15:38:44.097CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular structure of uranium carbides: Isomers of UC3
title Molecular structure of uranium carbides: Isomers of UC3
spellingShingle Molecular structure of uranium carbides: Isomers of UC3
Zalazar, Maria Fernanda
URANIUM CARBIDES
MOLECULAR STRUCTURE
AB INITIO CALCULATIONS
ELECTRON DENSITY
title_short Molecular structure of uranium carbides: Isomers of UC3
title_full Molecular structure of uranium carbides: Isomers of UC3
title_fullStr Molecular structure of uranium carbides: Isomers of UC3
title_full_unstemmed Molecular structure of uranium carbides: Isomers of UC3
title_sort Molecular structure of uranium carbides: Isomers of UC3
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 CARBIDES
MOLECULAR STRUCTURE
AB INITIO CALCULATIONS
ELECTRON DENSITY
topic URANIUM CARBIDES
MOLECULAR STRUCTURE
AB INITIO CALCULATIONS
ELECTRON 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
dc.description.none.fl_txt_mv In this article, the most relevant isomers of uranium tricarbide are studied through quantum chemical methods. It is found that the most stable isomer has a fan geometry in which the uranium atom is bonded to a quasilinear C3 unit. Both, a rhombic and a ring CU(C2) structures are found about 104–125 kJ/mol higher in energy. Other possible isomers including linear geometries are located even higher. For each structure, we provide predictions for those molecular properties (vibrational frequencies, IR intensities, dipole moments) that could eventually help in their experimental detection. We also discuss the possible routes for the formation of the different UC3 isomers as well as the bonding situation by means of a topological analysis of the electron density
Fil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rayon, Victor M.. Universidad de Valladolid. Facultad de Ciencias; España
Fil: Largo, Antonio. Universidad de Valladolid. Facultad de Ciencias; España
description In this article, the most relevant isomers of uranium tricarbide are studied through quantum chemical methods. It is found that the most stable isomer has a fan geometry in which the uranium atom is bonded to a quasilinear C3 unit. Both, a rhombic and a ring CU(C2) structures are found about 104–125 kJ/mol higher in energy. Other possible isomers including linear geometries are located even higher. For each structure, we provide predictions for those molecular properties (vibrational frequencies, IR intensities, dipole moments) that could eventually help in their experimental detection. We also discuss the possible routes for the formation of the different UC3 isomers as well as the bonding situation by means of a topological analysis of the electron density
publishDate 2013
dc.date.none.fl_str_mv 2013-03
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/11336/8657
Zalazar, Maria Fernanda; Rayon, Victor M.; Largo, Antonio; Molecular structure of uranium carbides: Isomers of UC3; American Institute Of Physics; Journal Of Chemical Physics; 138; 3-2013; 1-9; 114307
0021-9606
url http://hdl.handle.net/11336/8657
identifier_str_mv Zalazar, Maria Fernanda; Rayon, Victor M.; Largo, Antonio; Molecular structure of uranium carbides: Isomers of UC3; American Institute Of Physics; Journal Of Chemical Physics; 138; 3-2013; 1-9; 114307
0021-9606
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4795237
info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/138/11/10.1063/1.4795237
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 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 13.22299

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