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THE INVESTIGATION OF ELECTRONIC PROPERTIES AND MICROSCOPIC SECOND-ORDER NONLINEAR OPTICAL BEHAVIOR OF 1-SALICYLIDENE-3-THIO-SEMICARBAZONE

Department of Physics, Faculty of Arts and Sciences, Selçuk University, 42049 Campus, Konya, Turkey

Corresponding author. Permanent address: Department of Physics, Faculty of Arts and Sciences, Selçuk University, 42049 Campus, Konya, Turkey, Fax: +90 332 241 01 06.

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HUSEYIN UNVER

Department of Physics, Faculty of Sciences, Ankara University, Tandoǧan, 06100 Ankara, Turkey

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, and

AYHAN ELMALI

Department of Engineering Physics, Faculty of Engineering, Ankara University, Tandoǧan, 06100 Ankara, Turkey

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https://doi.org/10.1142/S0218863507003573Cited by:20 (Source: Crossref)

Abstract

To investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (μ), linear static polarizabilities (α) and first static hyperpolarizabilites (β) have been calculated using finite field second-order Møller-Plesset perturbation (FF MP2) theory. The ab-initio results on (hyper)polarizabilities show that the investigated molecule might have microscopic NLO properties with non-zero values. To understand the NLO behavior in the context of molecular orbital structure, we have also examined the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO gap in the same theoretical framework as the (hyper)polarizability calculations. In addition to the NLO properties, the electronic transition spectra have been computed using a semi-empirical method (ZINDO). ZINDO calculation results show that the electronic transition wavelengths have been estimated to be shorter than 400 nm.

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