Theoretical Determination of Linear and nonlinear Optical Properties as well as Electric Anisotropies of Elements of Periodic Table: A Density Functional Theory Study

Abstract

Herein the static and dynamic polarizabilities of the elements of the Periodic Table H-Rn are computed with the density functional theory (DFT) method using the property-optimized basis sets of quadruple-ζ valence quality. To obtain insight into the shape of the electron charge distribution around the nucleus of an isolated atom, a model based on the polarizability anisotropy is presented. According to this model, the atoms with a non-zero orbital electron angular momentum and a non-vanishing electric anisotropy are assumed to be ellipsoids of rotation. It is found that the shape transition occurs when the spin multiplicity alters, accompanied by a change in the electron configuration and charge distribution around the nucleus of the free atoms. The all-electron relativistic calculations reveal that the atomic Au is a spheroid with a prolate deformation. The computations of the present paper provide the complete determination of the linear and non-linear (NLO) optical properties as well as the electric anisotropies of the elements of the Periodic Table and give new insight into the deformation of the electron charge distributions around the nuclei of the isolated atoms with respect to the spherical symmetry.