Yazar "Dag, T." seçeneğine göre listele

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    Determination of Dipole Polarizabilities and Second Hyperpolarizabilities in Alkynyl-Ruthenium Complexes Using Quantum-Chemical Calculations
    (IEEE, 2013) Karakas, A.; Dag, T.; Migalska-Zalas, A.; Fillaut, Jean-Luc; Sahraoui, B.
    To investigate dispersion-free third-order nonlinear optical (NLO) behaviour of a series of ruthenium complexes, static dipole polarizabilities (alpha) and second hyperpolarizabilities (gamma) have been determined by time-dependent Hartree-Fock (TDHF) method. To provide an insight into the frequency-dependent third-order NLO phenomena of the title compounds, the dynamic dipole polarizabilities and second hyperpolarizabilities using TDHF procedure have been also computed at the wavelengths used in third-harmonic generation (THG) measurements. According to the computation results, the examined molecules exhibit second hyperpolarizabilities with non-zero values, implying microscopic third-order NLO behaviour. To compare our theoretical results on third-order NLO manner with corresponding experimental data, we also give the calculation results of the dynamic third-order susceptibilities (X-(3)) for the studied complexes.
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    Second-Order Hyperpolarizability and Susceptibility Calculations of a Series of Ruthenium Complexes
    (IEEE, 2013) Karakas, A.; Dag, T.; Taser, M.; Fillaut, J-L; Migalska-Zalas, A.; Sahraoui, B.
    The ab-initio quantum mechanical calculations (time-dependent Hartree-Fock (TDHF) method) of a series of ruthenium complexes have been carried out to compute electric dipole moment (mu), dispersion-free and frequency-dependent first hyperpolarizability (beta) values. The one-photon absorption (OPA) characterizations have been also theoretically investigated by means of configuration interaction (CI) method. Our calculated results on the maximum OPA wavelengths and second-order hyperpolarizabilities are in good agreement with the observed values in the literature. According to the results of the TDHF calculations, the investigated molecules exhibit non-zero beta values, and they might have microscopic second-order nonlinear optical (NLO) behaviour. We also give the computational results of the frequency-dependent second-order susceptibilities (X-(2)) for the examined compounds. The calculated results on dynamic (X-(2)). are quite consistent with the previous experimental observations.
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    Two-photon absorption and third-order nonlinear optical characterization of pyrrolo-tetrathiafulvalene derivatives
    (SPRINGER, 2014) Karakas, A.; Dag, T.; El Ouazzani, H.; Sebiaai, K.; Boughaleb, Y.
    To provide an insight into the third-order nonlinear optical (NLO) behaviour of a series of tetrathiafulvalene (TTF)-based molecules, the third-order NLO properties and two-photon absorption characterizations have been theoretically investigated by means of the time-dependent Hartree-Fock method. According to ab-initio calculation results, the examined molecules exhibit second hyperpolarizabilities with non-zero values, implying microscopic third-order optical nonlinearity. Our computed results are also in good agreement with the previous experimental observations on the title compounds.