Artículo
Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules
Fecha
2016Registro en:
Zarycz, Natalia, et al., 2016. Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules. Journal of Computational Chemistry. Michigan: Wiley Periodicals, vol. 37, no. 17, p. 1552-1558. ISSN 1096-987X.
Autor
Zarycz, Natalia
Provasi, Patricio Federico
Pagola, Gabriel I.
Ferraro, Marta B.
Pelloni, Stefano
Lazzeretti, Paolo
Institución
Resumen
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 C5$3B, 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 aab
tensor, that is, WBC52 aB 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. VC 2016 Wiley Periodicals,
Inc.