Computational Studies on Linear and Third-Order Nonlinear Optical Phenomena of Dipolar Subunits Described for an Octupolar System

We have computed the electric dipole moments (μ), dispersion-free and frequency-dependent dipole polarizabilities (α) and third-order hyperpolarizabilities (γ) of dipolar subunits described for an octupolar system (1-3) utilizing time-dependent Hartree-Fock (TDHF) approach. To conceive the nonlinear optical (NLO) phenomena, the third-order susceptibilities (χ
⁽³⁾
) for the title structures have been also derived from the abinitio quantum mechanical procedure (TDHF). According to the computed data on the NLO properties; the cubic hyperpolarizability and susceptibility results of 1-3 are considerably coherent with the measurement values initially produced.