https://doi.org/10.1140/epjb/s10051-026-01128-z
Research - Condensed Matter
DFT study on geometries, electronic structures, and electronic absorption of naphthalene
Electronic Department, Higher Institute of Applied Sciences and Technology of Sousse: University of Sousse, 4021, Sousse, Tunisia
a
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Received:
10
November
2025
Accepted:
23
January
2026
Published online:
24
February
2026
Abstract
This study introduces a novel quantum computational approach using Density Functional Theory (DFT) with multiple basis sets (particularly 6-31G) to examine naphthalene’s structural and electronic characteristics. Key theoretical investigations include Frontier molecular orbitals (HOMO–LUMO), Electronic band gap (E9), density of states (DOS), UV absorption spectra, Natural Bond Orbital (NBO) analysis, thermochemical properties under standard conditions, and optical properties, including direct/indirect transition band gaps. Employing DFT/6-31G with a fixed HOMO–LUMO gap of 4.75 eV, our results demonstrate strong consistency with recent DFT studies reporting gap values of 4.71, 4.873, and 4.74 eV, respectively. The geometric, electronic, and optical properties—including polarizabilities and hyperpolarizabilities—of naphthalene, is investigated using Density Functional Theory (DFT) with the B3LYP hybrid functional. Additionally, the Ultraviolet–Visible (UV–Vis) spectra were analyzed using a time-dependent (TD) DFT approach (TDSCF-DFT/B3LYP), which incorporates many-body effects and dynamic interactions under time-dependent potentials. The electronic absorption features in the visible and near-UV regions were computed, plotted, and assigned based on TD-DFT calculations.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
