Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules

Autores
Zarycz, Natalia; Provasi, Patricio Federico; Pagola, Gabriel I.; Ferraro, Marta B.; Pelloni, Stefano; Lazzeretti, Paolo
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Fil: Zarycz, Natalia. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Pagola, Gabriel I. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Pagola, Gabriel I. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física de Buenos Aires; Argentina.
Fil: Ferraro, Marta B. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Ferraro, Marta B. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física de Buenos Aires; Argentina.
Fil: Pelloni, Stefano. Università di Modena e Reggio Emilia. Dipartimento di Scienze Chimiche e Geologiche; Italia.
Fil: Lazzeretti, Paolo. Università di Modena e Reggio Emilia. Dipartimento di Scienze Chimiche e Geologiche; Italia.
In the presence of a static, nonhomogeneous magnetic field, represented by the axial vector B at the origin of the coordinate system and by the polar vector C5$3B, assumed to be spatially uniform, the chiral molecules investigated in this paper carry an orbital electronic anapole, described by the polar vector A. The electronic interaction energy of these molecules in nonordered media is a cross term, coupling B and C via a, one third of the trace of the anapole magnetizability aab tensor, that is, WBC52 aB C. Both A and WBC have opposite sign in the two enantiomeric forms, a fact quite remarkable from the conceptual point of view. The magnitude of a predicted in the present computational investigation for five chiral molecules is very small and significantly biased by electron correlation contributions, estimated at the density functional level via three different functionals. VC 2016 Wiley Periodicals, Inc.
Fuente
Journal of Computational Chemistry, 2016, vol. 37, no. 17, p. 1552-1558.
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Institución
Universidad Nacional del Nordeste
OAI Identificador
oai:repositorio.unne.edu.ar:123456789/30732
Acceder
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network_acronym_str RIUNNE
repository_id_str 4871
network_name_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
spelling Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral moleculesZarycz, NataliaProvasi, Patricio FedericoPagola, Gabriel I.Ferraro, Marta B.Pelloni, StefanoLazzeretti, PaoloFil: Zarycz, Natalia. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Pagola, Gabriel I. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Pagola, Gabriel I. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física de Buenos Aires; Argentina.Fil: Ferraro, Marta B. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Ferraro, Marta B. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física de Buenos Aires; Argentina.Fil: Pelloni, Stefano. Università di Modena e Reggio Emilia. Dipartimento di Scienze Chimiche e Geologiche; Italia.Fil: Lazzeretti, Paolo. Università di Modena e Reggio Emilia. Dipartimento di Scienze Chimiche e Geologiche; Italia.In the presence of a static, nonhomogeneous magnetic field, represented by the axial vector B at the origin of the coordinate system and by the polar vector C5$3B, assumed to be spatially uniform, the chiral molecules investigated in this paper carry an orbital electronic anapole, described by the polar vector A. The electronic interaction energy of these molecules in nonordered media is a cross term, coupling B and C via a, one third of the trace of the anapole magnetizability aab tensor, that is, WBC52 aB C. Both A and WBC have opposite sign in the two enantiomeric forms, a fact quite remarkable from the conceptual point of view. The magnitude of a predicted in the present computational investigation for five chiral molecules is very small and significantly biased by electron correlation contributions, estimated at the density functional level via three different functionals. VC 2016 Wiley Periodicals, Inc.Wiley Periodicals2016info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfZarycz, Natalia, et al., 2016. Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules. Journal of Computational Chemistry. Michigan: Wiley Periodicals, vol. 37, no. 17, p. 1552-1558. ISSN 1096-987X.http://repositorio.unne.edu.ar/handle/123456789/30732Journal of Computational Chemistry, 2016, vol. 37, no. 17, p. 1552-1558.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2025-09-29T14:31:13Zoai:repositorio.unne.edu.ar:123456789/30732instacron:UNNEInstitucionalhttp://repositorio.unne.edu.ar/Universidad públicaNo correspondehttp://repositorio.unne.edu.ar/oaiososa@bib.unne.edu.ar;sergio.alegria@unne.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:48712025-09-29 14:31:14.094Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse
dc.title.none.fl_str_mv Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
title Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
spellingShingle Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
Zarycz, Natalia
title_short Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
title_full Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
title_fullStr Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
title_full_unstemmed Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
title_sort Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
dc.creator.none.fl_str_mv Zarycz, Natalia
Provasi, Patricio Federico
Pagola, Gabriel I.
Ferraro, Marta B.
Pelloni, Stefano
Lazzeretti, Paolo
author Zarycz, Natalia
author_facet Zarycz, Natalia
Provasi, Patricio Federico
Pagola, Gabriel I.
Ferraro, Marta B.
Pelloni, Stefano
Lazzeretti, Paolo
author_role author
author2 Provasi, Patricio Federico
Pagola, Gabriel I.
Ferraro, Marta B.
Pelloni, Stefano
Lazzeretti, Paolo
author2_role author
author
author
author
author
dc.description.none.fl_txt_mv Fil: Zarycz, Natalia. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Pagola, Gabriel I. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Pagola, Gabriel I. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física de Buenos Aires; Argentina.
Fil: Ferraro, Marta B. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Ferraro, Marta B. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física de Buenos Aires; Argentina.
Fil: Pelloni, Stefano. Università di Modena e Reggio Emilia. Dipartimento di Scienze Chimiche e Geologiche; Italia.
Fil: Lazzeretti, Paolo. Università di Modena e Reggio Emilia. Dipartimento di Scienze Chimiche e Geologiche; Italia.
In the presence of a static, nonhomogeneous magnetic field, represented by the axial vector B at the origin of the coordinate system and by the polar vector C5$3B, assumed to be spatially uniform, the chiral molecules investigated in this paper carry an orbital electronic anapole, described by the polar vector A. The electronic interaction energy of these molecules in nonordered media is a cross term, coupling B and C via a, one third of the trace of the anapole magnetizability aab tensor, that is, WBC52 aB C. Both A and WBC have opposite sign in the two enantiomeric forms, a fact quite remarkable from the conceptual point of view. The magnitude of a predicted in the present computational investigation for five chiral molecules is very small and significantly biased by electron correlation contributions, estimated at the density functional level via three different functionals. VC 2016 Wiley Periodicals, Inc.
description Fil: Zarycz, Natalia. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
publishDate 2016
dc.date.none.fl_str_mv 2016
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 Zarycz, Natalia, et al., 2016. Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules. Journal of Computational Chemistry. Michigan: Wiley Periodicals, vol. 37, no. 17, p. 1552-1558. ISSN 1096-987X.
http://repositorio.unne.edu.ar/handle/123456789/30732
identifier_str_mv Zarycz, Natalia, et al., 2016. Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules. Journal of Computational Chemistry. Michigan: Wiley Periodicals, vol. 37, no. 17, p. 1552-1558. ISSN 1096-987X.
url http://repositorio.unne.edu.ar/handle/123456789/30732
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley Periodicals
publisher.none.fl_str_mv Wiley Periodicals
dc.source.none.fl_str_mv Journal of Computational Chemistry, 2016, vol. 37, no. 17, p. 1552-1558.
reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname:Universidad Nacional del Nordeste
reponame_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
collection Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname_str Universidad Nacional del Nordeste
repository.name.fl_str_mv Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordeste
repository.mail.fl_str_mv ososa@bib.unne.edu.ar;sergio.alegria@unne.edu.ar
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score 12.559606

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