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    Computational studies on linear and third-order nonlinear optical phenomena of dipolar subunits described for an octupolar system
    (IEEE Computer Society, 2019) Karakas, A.; Karakaya, M.; Migalska-Zalas, A.; Chtouki, T.; Erguig, H.
    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. © 2019 IEEE.
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    Öğe
    Theoretical investigations on one-photon absorption wavelengths and first hyperpolarizabilities of dipolar subunits described for an octupolar system
    (IEEE Computer Society, 2019) Karakas, A.; Karakaya, M.; Migalska-Zalas, A.; Chtouki, T.; Erguig, H.
    The microscopic second-order nonlinear optical (NLO) phenomena of dipolar subunits described for an octupolar system have been investigated by means of calculating both dispersion-free and also frequency-dependent first hyperpolarizability (β) values from the density functional theory (DFT) and time-dependent Hartree-Fock (TDHF) approaches, respectively. We have estimated the maximum one-photon absorption (OPA) wavelengths by quantum chemical computations utilizing a configuration interaction (CI) technique for the title molecules in the UV area to be lower than 450 nm, indicating well optical transparencies to the visible beam. To find out the optical nonlinearity behaviour describing the molecular orbital structures; the highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs) and the HOMO-LUMO energy band gap properties belonging to the first and second frontier MOs have been computationally produced by the DFT procedure. © 2019 IEEE.