DefinePK

Abstract

In the current work, nonlinear optical(NLO) properties of polyimide (PI) including polarizability (α), dipole moment (μ), first order hyperpolarizability (β), and susceptibility (χ), have been calculated by using (DFT)\B3LYP  method with a 6-311G(d,p) basis set. The results show that the anisotropy of polarizability and first hyperpolarizability is found to have significant values of 259.1x 10-24 esu and 160.4518 x10-33 esu for DFT method. These very small values reflect that the polyimide compound is a good insulator. Moreover, Spectroscopy  properties like infrared (IR) absorption spectroscopy, and ultraviolet (UV) Spectroscopy have been calculated by using the DFT method.