Linear optical transmission measurements and computational study of linear polarizabilities, first hyperpolarizabilities of a dinuclear iron(III) complex |
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Authors: | Karakas Asli Elmali Ayhan Unver Huseyin |
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Institution: | Department of Physics, Faculty of Arts and Sciences, Sel?uk University, 42049 Campus, Konya, Turkey. karakasasli@yahoo.com |
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Abstract: | The optical transmission spectral study of a dinuclear metal complex FeL(MeOH)Cl]2 (L=N-(5-methylphenyl)-3-methoxysalicylaldimine) has been carried out. The linear optical characterization shows that this molecule has transparency in the visible range. To understand linear optical and microscopic second-order nonlinear optical (NLO) behavior of the compound, we have computed the electric dipole moment (mu) and dispersion-free first hyperpolarizabilities (beta) using Finite Field second-order M?ller-Plesset perturbation (FF MP2) procedure; and also dispersion-free linear polarizabilities (alpha), frequency-dependent linear polarizabilities within the linear optical spectrum and first hyperpolarizabilities at lambda=730-1050 and 1000-1400 nm wavelength areas using time-dependent Hartree-Fock (TDHF) method. The ab-initio calculation results reveal that the examined complex might have linear optical and microscopic NLO behavior with non-zero values. |
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