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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Autor principal: Zarycz, N.
Otros Autores: Provasi, P.F, Pagola, G.I, Ferraro, Marta Beatriz, Pelloni, S., Lazzeretti, P.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: John Wiley and Sons Inc. 2016
Acceso en línea:Registro en Scopus
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100 1 |a Zarycz, N. 
245 1 0 |a Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules 
260 |b John Wiley and Sons Inc.  |c 2016 
270 1 0 |m Lazzeretti, P.; Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, via G. Campi 213/b, Italy; email: lazzeret@unimo.it 
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506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
593 |a Departamento de Física, Northeastern University, Av. Libertad 5500, Corrientes, W3400 AAS, Argentina 
593 |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, IFIBA, CONICET, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428), Buenos Aires, Argentina 
593 |a Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, via G. Campi 213/b, Modena, 41125, Italy 
690 1 0 |a ANAPOLE MAGNETIZABILITIES 
690 1 0 |a ELECTRON CORRELATION EFFECTS 
690 1 0 |a HIGHER MAGNETIZABILITY TENSORS 
690 1 0 |a MAGNETIC RESPONSE PROPERTIES 
690 1 0 |a MOLECULES IN A MAGNETIC FIELD WITH UNIFORM GRADIENT 
690 1 0 |a CORRELATION DETECTORS 
690 1 0 |a ELECTRON CORRELATIONS 
690 1 0 |a MAGNETIC FIELD EFFECTS 
690 1 0 |a MOLECULAR MECHANICS 
690 1 0 |a MOLECULES 
690 1 0 |a TENSORS 
690 1 0 |a COMPUTATIONAL INVESTIGATION 
690 1 0 |a DENSITY-FUNCTIONAL LEVEL 
690 1 0 |a ELECTRON CORRELATION CONTRIBUTION 
690 1 0 |a ELECTRON CORRELATION EFFECT 
690 1 0 |a MAGNETIC RESPONSE 
690 1 0 |a MAGNETIZABILITIES 
690 1 0 |a NONHOMOGENEOUS MAGNETIC FIELD 
690 1 0 |a UNIFORM GRADIENT 
690 1 0 |a STEREOCHEMISTRY 
700 1 |a Provasi, P.F. 
700 1 |a Pagola, G.I. 
700 1 |a Ferraro, Marta Beatriz 
700 1 |a Pelloni, S. 
700 1 |a Lazzeretti, P. 
773 0 |d John Wiley and Sons Inc., 2016  |g v. 37  |h pp. 1552-1558  |k n. 17  |p J. Comput. Chem.  |x 01928651  |w (AR-BaUEN)CENRE-323  |t Journal of Computational Chemistry 
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