Theoretical investigations on one-photon absorption wavelengths and first hyperpolarizabilities of dipolar subunits described for an octupolar system

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dc.contributor.authorKarakas A.
dc.contributor.authorKarakaya M.
dc.contributor.authorMigalska-Zalas A.
dc.contributor.authorChtouki T.
dc.contributor.authorErguig H.
dc.date.accessioned2020-03-26T20:20:03Z
dc.date.available2020-03-26T20:20:03Z
dc.date.issued2019
dc.departmentSelçuk Üniversitesien_US
dc.descriptionAPEX Technologies;CNRS;HV Photonics;Lumomat;Moltech Anjou;Springeren_US
dc.description21st International Conference on Transparent Optical Networks, ICTON 2019 -- 9 July 2019 through 13 July 2019 -- 152064en_US
dc.description.abstractThe microscopic second-order nonlinear optical (NLO) phenomena of dipolar subunits described for an octupolar system have been investigated by means of calculating both dispersion-free and also frequency-dependent first hyperpolarizability (?) values from the density functional theory (DFT) and time-dependent Hartree-Fock (TDHF) approaches, respectively. We have estimated the maximum one-photon absorption (OPA) wavelengths by quantum chemical computations utilizing a configuration interaction (CI) technique for the title molecules in the UV area to be lower than 450 nm, indicating well optical transparencies to the visible beam. To find out the optical nonlinearity behaviour describing the molecular orbital structures; the highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs) and the HOMO-LUMO energy band gap properties belonging to the first and second frontier MOs have been computationally produced by the DFT procedure. © 2019 IEEE.en_US
dc.identifier.doi10.1109/ICTON.2019.8840144en_US
dc.identifier.isbn9.78173E+12
dc.identifier.issn2162-7339en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.urihttps://dx.doi.org/10.1109/ICTON.2019.8840144
dc.identifier.urihttps://hdl.handle.net/20.500.12395/38488
dc.identifier.volume2019-Julyen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIEEE Computer Societyen_US
dc.relation.ispartofInternational Conference on Transparent Optical Networksen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectDensity functional theoryen_US
dc.subjectFirst hyperpolarizabilityen_US
dc.subjectOne-photon absorptionen_US
dc.subjectSecond-order nonlinear opticsen_US
dc.titleTheoretical investigations on one-photon absorption wavelengths and first hyperpolarizabilities of dipolar subunits described for an octupolar systemen_US
dc.typeConference Objecten_US

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