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Öğe Ab-Initio Calculations on Static and Dynamic Third-Order Optical Nonlinearity of Azo-Azulenes(2012) Karakaş, A.; Kouari, Y. E.; Migalska-Zalas, A.; Sahraoui, B.To provide an insight into the microscopic third-order nonlinear optical (NLO) behavior of a series of azo-azulenes; both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (?) and second hyperpolarizabilities (?) at 532nm wavelength have been theoretically investigated by means of a time-dependent Hartree-Fock (TDHF) method. The maximum one-photon absorption (OPA) wavelengths recorded by quantum mechanical computations using a configuration interaction (CI) method are estimated in the visible region, supporting the ???* transitions. The ab-initio calculation results with non-zero values on (hyper)polarizabilities indicate that the title compounds might possess microscopic third-order NLO phenomena.
