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Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
Author(s) -
Zarycz Natalia,
Provasi Patricio F.,
Pagola Gabriel I.,
Ferraro Marta B.,
Pelloni Stefano,
Lazzeretti Paolo
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24369
Subject(s) - polar , tensor (intrinsic definition) , chemical polarity , basis (linear algebra) , physics , molecule , sign (mathematics) , basis set , coupling (piping) , electron , chemistry , field (mathematics) , molecular physics , enantiomer , computational chemistry , quantum mechanics , stereochemistry , pure mathematics , materials science , mathematics , geometry , mathematical analysis , metallurgy
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 a αβ tensor, that is,W B C = − 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.