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Keywords = anapole-electric quadrupole polarizability

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15 pages, 385 KiB  
Article
Electronic Currents and Anapolar Response Induced in Molecules by Monochromatic Light
by Francesco Ferdinando Summa and Paolo Lazzeretti
Chemistry 2021, 3(3), 1022-1036; https://doi.org/10.3390/chemistry3030073 - 5 Sep 2021
Cited by 4 | Viewed by 2136
Abstract
It is shown that the electric dipole- and electric quadrupole–anapole polarizabilities, denoted respectively by fαβ and gα,βγ, and the anapole magnetizability aαβ, are intrinsic properties of the electron cloud of molecules [...] Read more.
It is shown that the electric dipole- and electric quadrupole–anapole polarizabilities, denoted respectively by fαβ and gα,βγ, and the anapole magnetizability aαβ, are intrinsic properties of the electron cloud of molecules responding to optical fields. fαβ is a nonvanishing property of chiral and achiral compounds, whereas aαβ is suitable for enantiomer discrimination of chiral species. They can conveniently be evaluated by numerical integration, employing a formulation complementary to that provided by perturbation theory and relying on the preliminary computation of electronic current density tensors all over the molecular domain. The origin dependence of the dynamic anapolar response is rationalized via related computational techniques employing numerical integration, as well as definitions of molecular property tensors, for example, electric dipole and electric quadrupole polarizabilties and magnetizability. A preliminary application of the theory is reported for the Ra enantiomer of the hydrogen peroxide molecule, evaluating tensor components of electric dipole-anapole polarizability and anapole magnetizability as functions of the dihedral angle ϕ H-O-O-H in the range 0ϕ180. Full article
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