Theoretical Investigations on One-Photon Absorption Wavelengths and First Hyperpolarizabilities of Dipolar Subunits Described for an Octupolar System

Basit Öğe Kaydı
dc.contributor.authorKarakas, A.
dc.contributor.authorKarakaya, M.
dc.contributor.authorMigalska-Zalas, A.
dc.contributor.authorChtouki, T.
dc.contributor.authorErguig, H.
dc.date.accessioned2026-04-25T14:20:35Z
dc.date.available2026-04-25T14:20:35Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.description21st International Conference on Transparent Optical Networks-ICTON-Annual -- JUL 09-13, 2019 -- Angers, FRANCE
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 (beta) 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.
dc.description.sponsorshipInstitute of Electrical and Electronics Engineers Inc,CNRS
dc.identifier.isbn978-1-7281-2780-4
dc.identifier.isbn978-1-7281-2779-8
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://hdl.handle.net/11486/8650
dc.identifier.wosWOS:001659311600048
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherIeee
dc.relation.ispartof2019 21st International Conference on Transparent Optical Networks, Icton
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260420
dc.subjectone-photon absorption
dc.subjectsecond-order nonlinear optics
dc.subjectfirst hyperpolarizability
dc.subjectdensity functional theory
dc.titleTheoretical Investigations on One-Photon Absorption Wavelengths and First Hyperpolarizabilities of Dipolar Subunits Described for an Octupolar System
dc.typeConference Object

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