Karakas, A.Dag, T.Taser, M.Fillaut, J-LMigalska-Zalas, A.Sahraoui, B.2020-03-262020-03-262013978-1-4799-0683-32162-7339https://hdl.handle.net/20.500.12395/2980415th International Conference on Transparent Optical Networks (ICTON) -- JUN 23-27, 2013 -- Cartagena, SPAINThe 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.eninfo:eu-repo/semantics/closedAccesselectric dipole momentfirst hyperpolarizabilitytime-dependent Hartree-Fockconfiguration interactionelectro-optics Pockels effectConference ObjectN/AWOS:000333178300228N/A