The Impact of Torsional Angles to Tune the Nonlinear Optical Response of Chalcone Molecule: Quantum Computational Study

Abstract

The study of linear and nonlinear optical properties of molecules is essential for the design and construction of new optical devices that might be useful in electronic communication and photonic treatments. Hence, we have determined related nonlinear properties such as HOMO-LUMO, dipole moments, static polarizabilities, the anisotropy of polarizability, and first hyperpolarizabilities with the dihedral angles. Some dihedral angles can make switching behaviors in the two components of dipole moment and hyperpolarizability. The molecules with multi- torsional angles have nonlinear properties different than those who has a single torsional angle. The behaviors and results were compared with available theoretical data determined from different computational methods.