Quantum Computing Analysis of Naphthalene Compound: Electronic Structure, Optical, and Thermochemical Approaches using DFT and HF

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dc.contributor.authorHamad, Othman Abdulrahman
dc.contributor.authorKareem, Rebaz Obaid
dc.contributor.authorAzeez, Yousif Hussein
dc.contributor.authorKebiroğlu, Mehmet Hanifi
dc.contributor.authorOmer, Rebaz Anwar
dc.contributor.authorZebari, Osama Ismail Haji
dc.date.accessioned2026-06-19T06:32:06Z
dc.date.available2026-06-19T06:32:06Z
dc.date.issued2024
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractThe novelty of the work lies in the application of quantum computing analysis, specifically employing density functional theory (DFT) and Hartree-Fock (HF) techniques with various basis sets (aug-cc-pVQZ, 3-21G, 6-31G, 6-311G, and SDD), this work examined the structure and characteristics of naphthalene. The theoretical nature of naphthalene's structure and characteristics: Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), band gap BG, density of state (DOS), Ultraviolet (UV), and Natural Bond Orbital (NBO) are explored. Several additional characteristics have been studied: thermochemical properties at standard temperature and pressure, and their optical properties (Optical BG with the indirect and direct transition). The DFT/aug-cc-pVQZ basis was used with a fixed value of 4.75 eV to determine the HOMO-LUMO gap of naphthalene in this investigation. We find that the gaps of 4.71, 4.873, and 4.74 eV, respectively, in a recent density-functional theory (DFT) study that agrees with our results. © 2024 by SPC (Sami Publishing Company).
dc.identifier.doi10.48309/jaoc.2024.444132.1167
dc.identifier.endpage118
dc.identifier.issn2783-3623
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85194191397
dc.identifier.scopusqualityQ1
dc.identifier.startpage100
dc.identifier.urihttps://doi.org/10.48309/jaoc.2024.444132.1167
dc.identifier.urihttps://hdl.handle.net/20.500.12899/4984
dc.identifier.volume4
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSami Publishing Company
dc.relation.ispartofJournal of Applied Organometallic Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_Scopus_20260612
dc.subjectDft
dc.subjectDos
dc.subjectHf
dc.subjectNaphthalene
dc.subjectOptical Properties
dc.subjectThermochemistry
dc.titleQuantum Computing Analysis of Naphthalene Compound: Electronic Structure, Optical, and Thermochemical Approaches using DFT and HF
dc.typeArticle

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