Theoretical investigation of electronic and nonlinear optical properties of halothiophene molecules

In this study , electronic and nonlinear optical (NLO) properties of halothiophene molecules calculated by using Becke three parameters energy functional B3LYP hybrid approach within density functional theory. All calculations have been made using 6-311++G(2d,p) basis set for density functional theory. Geometry optimization of molecules have been performed and their electronical energies, dipol moments, molecular orbital energy differences (HOMO-LUMO), static polarizabilities, anisotropic polarizabilities and static hyperpolarizabilities have been calculated. HOMO-LUMO energy differences are minimum when static polarizability is maximum. The reason behind the increased values of polarizability and anisotropic polarizability is growing of atom radius since bigger atoms have more polarizability.