College of Science / University of Kerbala has discussed the M.A thesis which is entitled ” polyamide Structural and Optical Properties Investigation Utilizing the Density Functional Theory”.
The study, submitted by Zainab Adel Ahmed, aims at performing density functional theory calculations to study structural properties, nonlinear optical properties (NLO) and spectral analysis of polyamide monomer. The potential energy surface scan (PES) is performed using semi-empirical method PM6 to predict the best shape of monomer. The B3LYP function, which uses three-parameter hybrid exchange function of Beck and Lee Yang-Parr correlation function and 6-311) is effectively used to optimize monomer and evaluate the properties.
The study includes identifying structural properties represented by bond lengths, bond angles, dihedral angles, and optical properties represented by dipole moment, polarization, hyperpolarization, and optical emission, and spectral properties represented by infrared spectrum and ultraviolet spectrum.
