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.accessioned2025-03-23T19:16:39Z
dc.date.available2025-03-23T19:16:39Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.descriptionAPEX Technologies; CNRS; HV Photonics; Lumomat; Moltech Anjou; Springer
dc.description21st International Conference on Transparent Optical Networks, ICTON 2019 -- 9 July 2019 through 13 July 2019 -- Angers -- 152064
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 (β) 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.
dc.identifier.doi10.1109/ICTON.2019.8840144
dc.identifier.isbn978-172812779-8
dc.identifier.issn2162-7339
dc.identifier.scopus2-s2.0-85073050813
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://doi.org/10.1109/ICTON.2019.8840144
dc.identifier.urihttps://hdl.handle.net/11486/4171
dc.identifier.volume2019-July
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIEEE Computer Society
dc.relation.ispartofInternational Conference on Transparent Optical Networks
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_Scopus_20250323
dc.subjectDensity functional theory
dc.subjectFirst hyperpolarizability
dc.subjectOne-photon absorption
dc.subjectSecond-order nonlinear optics
dc.titleTheoretical investigations on one-photon absorption wavelengths and first hyperpolarizabilities of dipolar subunits described for an octupolar system
dc.typeConference Object

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu