Document Type : Original Article

Authors

• Othman Abdulrahman Hamad ¹
• Rebaz Obaid Kareem ²
• Yosif Hussein Azeez ²
• Mehmet Hanifi Kebiroğlu ³
• Rebaz Anwar Omer ⁴
• Osama Ismail Haji Zebari ^{5, 6}

¹ University of Raparin, College of Science, Department of Chemistry, 46012, Sulamani, Iraq

² Physics Department, College of Science, University of Halabja, 46018, Halabja, Iraq

³ Department of Opticianry, Darende Bekir Ilicak Vocational School, Malatya Turgut Ozal University, Malatya, Türkiye

⁴ Koya University, Faculty of Science & Health, Department of Chemistry, Koya KOY45, Kurdistan Region – F.R., Iraq

⁵ General Science Department, Faculty of Education, Soran University, Soran 44008, Iraq

⁶ Medical Biochemical Analysis Department, College of Health Technology, Cihan University-Erbil, Kurdistan Region, Erbil 44008, Iraq

Abstract

The 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. 

Graphical Abstract

Keywords

• Naphthalene
• DFT
• HF
• Optical properties
• Thermochemistry
• DOS

Main Subjects

• Applied Chemistry
• Computational Chemistry
• Inorganic Chemistry