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

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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 C=∇×B, assumed to be spatially uniform, the chiral molecules investigated in this paper carry an orbital electronic anapole, described by the p...

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Autores principales:	Pagola, Gabriel Ignacio, Ferraro, Marta Beatriz
Publicado:	2016
Materias:	anapole magnetizabilities electron correlation effects higher magnetizability tensors magnetic response properties molecules in a magnetic field with uniform gradient Correlation detectors Electron correlations Magnetic field effects Molecular mechanics Molecules Tensors Computational investigation Density-functional level Electron correlation contribution Electron correlation effect Magnetic response Magnetizabilities Nonhomogeneous magnetic field Uniform gradient Stereochemistry
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v37_n17_p1552_Zarycz http://hdl.handle.net/20.500.12110/paper_01928651_v37_n17_p1552_Zarycz
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_01928651_v37_n17_p1552_Zarycz
record_format	dspace
spelling	paper:paper_01928651_v37_n17_p1552_Zarycz2023-06-08T15:20:00Z Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules Pagola, Gabriel Ignacio Ferraro, Marta Beatriz anapole magnetizabilities electron correlation effects higher magnetizability tensors magnetic response properties molecules in a magnetic field with uniform gradient Correlation detectors Electron correlations Magnetic field effects Molecular mechanics Molecules Tensors Computational investigation Density-functional level Electron correlation contribution Electron correlation effect Magnetic response Magnetizabilities Nonhomogeneous magnetic field Uniform gradient Stereochemistry 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 C=∇×B, 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 ā, one third of the trace of the anapole magnetizability aαβ tensor, that is, WBC=-āB·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 ā 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. © 2016 Wiley Periodicals, Inc. Fil:Pagola, G.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v37_n17_p1552_Zarycz http://hdl.handle.net/20.500.12110/paper_01928651_v37_n17_p1552_Zarycz
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	anapole magnetizabilities electron correlation effects higher magnetizability tensors magnetic response properties molecules in a magnetic field with uniform gradient Correlation detectors Electron correlations Magnetic field effects Molecular mechanics Molecules Tensors Computational investigation Density-functional level Electron correlation contribution Electron correlation effect Magnetic response Magnetizabilities Nonhomogeneous magnetic field Uniform gradient Stereochemistry
spellingShingle	anapole magnetizabilities electron correlation effects higher magnetizability tensors magnetic response properties molecules in a magnetic field with uniform gradient Correlation detectors Electron correlations Magnetic field effects Molecular mechanics Molecules Tensors Computational investigation Density-functional level Electron correlation contribution Electron correlation effect Magnetic response Magnetizabilities Nonhomogeneous magnetic field Uniform gradient Stereochemistry Pagola, Gabriel Ignacio Ferraro, Marta Beatriz Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
topic_facet	anapole magnetizabilities electron correlation effects higher magnetizability tensors magnetic response properties molecules in a magnetic field with uniform gradient Correlation detectors Electron correlations Magnetic field effects Molecular mechanics Molecules Tensors Computational investigation Density-functional level Electron correlation contribution Electron correlation effect Magnetic response Magnetizabilities Nonhomogeneous magnetic field Uniform gradient Stereochemistry
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 C=∇×B, 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 ā, one third of the trace of the anapole magnetizability aαβ tensor, that is, WBC=-āB·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 ā 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. © 2016 Wiley Periodicals, Inc.
author	Pagola, Gabriel Ignacio Ferraro, Marta Beatriz
author_facet	Pagola, Gabriel Ignacio Ferraro, Marta Beatriz
author_sort	Pagola, Gabriel Ignacio
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
publishDate	2016
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v37_n17_p1552_Zarycz http://hdl.handle.net/20.500.12110/paper_01928651_v37_n17_p1552_Zarycz
work_keys_str_mv	AT pagolagabrielignacio computationalstudyofbasissetandelectroncorrelationeffectsonanapolemagnetizabilitiesofchiralmolecules AT ferraromartabeatriz computationalstudyofbasissetandelectroncorrelationeffectsonanapolemagnetizabilitiesofchiralmolecules
_version_	1768542078240817152

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

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