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

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 t...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Zarycz, Natalia, Provasi, Patricio Federico, Pagola, Gabriel I., Ferraro, Marta B., Pelloni, Stefano, Lazzeretti, Paolo
Formato: Artículo
Lenguaje:Inglés
Publicado: Wiley Periodicals 2022
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/30732
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-30732
record_format dspace
spelling I48-R184-123456789-307322025-03-06T11:11:32Z Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules Zarycz, Natalia Provasi, Patricio Federico Pagola, Gabriel I. Ferraro, Marta B. Pelloni, Stefano Lazzeretti, Paolo 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. 2022-02-04T12:03:26Z 2022-02-04T12:03:26Z 2016 Artículo 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 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Wiley Periodicals Journal of Computational Chemistry, 2016, vol. 37, no. 17, p. 1552-1558.
institution Universidad Nacional del Nordeste
institution_str I-48
repository_str R-184
collection RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
language Inglés
description 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.
format Artículo
author Zarycz, Natalia
Provasi, Patricio Federico
Pagola, Gabriel I.
Ferraro, Marta B.
Pelloni, Stefano
Lazzeretti, Paolo
spellingShingle Zarycz, Natalia
Provasi, Patricio Federico
Pagola, Gabriel I.
Ferraro, Marta B.
Pelloni, Stefano
Lazzeretti, Paolo
Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
author_facet Zarycz, Natalia
Provasi, Patricio Federico
Pagola, Gabriel I.
Ferraro, Marta B.
Pelloni, Stefano
Lazzeretti, Paolo
author_sort Zarycz, Natalia
title Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
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
publisher Wiley Periodicals
publishDate 2022
url http://repositorio.unne.edu.ar/handle/123456789/30732
work_keys_str_mv AT zarycznatalia computationalstudyofbasissetandelectroncorrelationeffectsonanapolemagnetizabilitiesofchiralmolecules
AT provasipatriciofederico computationalstudyofbasissetandelectroncorrelationeffectsonanapolemagnetizabilitiesofchiralmolecules
AT pagolagabrieli computationalstudyofbasissetandelectroncorrelationeffectsonanapolemagnetizabilitiesofchiralmolecules
AT ferraromartab computationalstudyofbasissetandelectroncorrelationeffectsonanapolemagnetizabilitiesofchiralmolecules
AT pellonistefano computationalstudyofbasissetandelectroncorrelationeffectsonanapolemagnetizabilitiesofchiralmolecules
AT lazzerettipaolo computationalstudyofbasissetandelectroncorrelationeffectsonanapolemagnetizabilitiesofchiralmolecules
_version_ 1832346108906438656

Ejemplares similares