title: Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules.
abstract: 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 a¯, one third of the trace of the anapole magnetizability aαβ tensor, that is, WBC=-a¯B·C. Both A and W(BC) 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. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Departamento de Física, Northeastern University, Av. Libertad 5500, Corrientes, W3400 AAS, Argentina.
authors.forename: Natalia
authors.initials: N
authors.lastname: Zarycz
authors.affiliation: Departamento de Física, Northeastern University, Av. Libertad 5500, Corrientes, W3400 AAS, Argentina.
authors.forename: Patricio F
authors.initials: PF
authors.lastname: Provasi
authors.affiliation: Departamento de Física, Facultad de Ciencias Exactas y Naturales, and IFIBA, CONICET, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428), Buenos Aires, Argentina.
authors.forename: Gabriel I
authors.initials: GI
authors.lastname: Pagola
authors.affiliation: Departamento de Física, Facultad de Ciencias Exactas y Naturales, and IFIBA, CONICET, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428), Buenos Aires, Argentina.
authors.forename: Marta B
authors.initials: MB
authors.lastname: Ferraro
authors.affiliation: Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, via G. Campi 213/b, Modena, 41125, Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Pelloni
authors.affiliation: Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, via G. Campi 213/b, Modena, 41125, Italy.
authors.forename: Paolo
authors.initials: P
authors.lastname: Lazzeretti
keywords: anapole magnetizabilities; electron correlation effects; higher magnetizability tensors; magnetic response properties; molecules in a magnetic field with uniform gradient