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 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 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. © 2016 Wiley Periodicals, Inc.

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