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Topological approach to atomic charges, electric moments, axial vectors, spontaneous polarization and optical rotation in α-LiIO3 at 296 K.

Volume 7, Issue 1, February 2022    |    PP. 1-18    |PDF (433 K)|    Pub. Date: January 5, 2022
DOI: 10.54647/chemistry15232    8 Downloads     157 Views  

Author(s)
M. Karppinen, Institute of Chemistry, University of Uppsala, Box 531, Uppsala S-75121 Sweden.

Abstract
Optical rotation and spontaneous polarization are determined from the point charge model in four structure descriptions of a chiral ionic solid α-LiIO3 crystal. Net atomic charges of I and O atoms are iterated under ionic constraints. The inverted ratio of the second electric moments, derived from the polar vectors of second rank in the semi-axis directions of the quadric around the iodate ion, is fitted equal to the ratio of the optical refractive indices in the semi-axis directions of the indicatrix. The principal refractive indices contain information about the axial vectors of second rank, which are formed through vector cross products between a wave vector in the propagation direction of light and the second electric moments acting in the two other semi-axis directions of the quadric. The calculated axial vectors reveal the magnitude of rotation and the handedness of the dominant vector of them gives the sense of optical rotation character of the crystal. They are converted to the principal gyration tensor components and the sense and magnitude of optical rotation is determined in the direction of the optic axis. The sense and magnitude of the spontaneous polarization vectors are computed in the four structure alternatives. The enantiomorphic pairs are identified amongst the four structure descriptions and the absolute crystal structure of α-LiIO3 is discussed.

Keywords
LiIO3, atomic charges, electric moments, polar and axial vectors spontaneous polarization,optical rotation

Cite this paper
M. Karppinen, Topological approach to atomic charges, electric moments, axial vectors, spontaneous polarization and optical rotation in α-LiIO3 at 296 K., SCIREA Journal of Chemistry. Vol. 7 , No. 1 , 2022 , pp. 1 - 18 . https://doi.org/10.54647/chemistry15232

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