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Electronic Currents Induced by Optical Fields and Rotatory Power Density in Chiral Molecules
Authors:Francesco Ferdinando Summa  Guglielmo Monaco  Riccardo Zanasi  Stefano Pelloni  Paolo Lazzeretti
Institution:1.Dipartimento di Chimica e Biologia “A. Zambelli”, Università Degli Studi di Salerno, via Giovanni Paolo II 132, 84084 Fisciano, Italy; (F.F.S.); (G.M.); (R.Z.);2.Istituto d’Istruzione Superiore Francesco Selmi, via Leonardo da Vinci, 300, 41126 Modena, Italy;
Abstract:The electric dipole–magnetic dipole polarizability tensor κ, introduced to interpret the optical activity of chiral molecules, has been expressed in terms of a series of density functions kαβ, which can be integrated all over the three-dimensional space to evaluate components καβ and trace καα. A computational approach to kαβ, based on frequency-dependent electronic current densities induced by monochromatic light shining on a probe molecule, has been developed. The dependence of kαβ on the origin of the coordinate system has been investigated in connection with the corresponding change of καβ. It is shown that only the trace kαα of the density function defined via dynamic current density evaluated using the continuous translation of the origin of the coordinate system is invariant of the origin. Accordingly, this function is recommended as a tool that is quite useful for determining the molecular domains that determine optical activity to a major extent. A series of computations on the hydrogen peroxide molecule, for a number of different HO–OH dihedral angles, is shown to provide a pictorial documentation of the proposed method.
Keywords:optical activity  rotatory power  electric dipole-magnetic dipole polarizability  spatial density functions of molecular response tensors  electronic current densities  translational invariance of computed properties  specific rotation
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