The investigation of electronic properties and microscopic second-order nonlinear optical behavior of 1-salicylidene-3-thio-semicarbazone

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dc.contributor.authorKarakas, Asli
dc.contributor.authorUnver, Huseyin
dc.contributor.authorElmali, Ayhan
dc.date.accessioned2020-03-26T17:18:34Z
dc.date.available2020-03-26T17:18:34Z
dc.date.issued2007
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractTo investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (mu), linear static polarizabilities (alpha) and first static hyperpolarizabilites (beta) have been calculated using finite field second-order Moller-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.en_US
dc.identifier.doi10.1142/S0218863507003573en_US
dc.identifier.endpage99en_US
dc.identifier.issn0218-8635en_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage91en_US
dc.identifier.urihttps://dx.doi.org/10.1142/S0218863507003573
dc.identifier.urihttps://hdl.handle.net/20.500.12395/21691
dc.identifier.volume16en_US
dc.identifier.wosWOS:000250864300007en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWORLD SCIENTIFIC PUBL CO PTE LTDen_US
dc.relation.ispartofJOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALSen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectlinear static polarizabilityen_US
dc.subjectfirst static hyperpolarizabilityen_US
dc.subjectHOMO-LUMO gapen_US
dc.subjectab-initio calculationen_US
dc.subjectZINDOen_US
dc.titleThe investigation of electronic properties and microscopic second-order nonlinear optical behavior of 1-salicylidene-3-thio-semicarbazoneen_US
dc.typeArticleen_US

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