Density Functional Theory Calculations of Electronic Properties ,IR and UV-Vis Spectrum , Dipoles Moments ,and Atomic Charge Distribution of Mg 1-X Zn XFe2O4 Ferrite

Abstract

Theoretical study using (Density Functional Theory) DFT method with B3LYP functional and the 3-21G(d,p) basis set had been implemented of calculating molecular structure properties of Magnesium – Zinc spinel ferrite having the chemical formula (Mg1-xZnxFe2O4). DFT had been used to optimize molecular structure, electronic state (HOMO-LUMO) , and electronic properties ( ionization potential, electronegativity, electron affinity, electrophilic, hardness, and softness) are calculated. Theoretical electronic IR spectrum were computed and plotted . UV-Vis spectrum calculated and plotted of this molecule. Dipole, Quadrupole, and Traceless Quadrupole moments were calculated. The Mullikan and Natural Bond Orbital (NBO) distribution of Mg1-xZnxFe2O4 compound are also computed by DFT. All these properties had been calculated using Gaussian09 program with Gauss view 5.08 program by using (Density Functional Theory) DFT method with 3-21G(d,p) basis set.