A Theoretical Study on Anthracene Molecule

Authors : İbrahim ISAH NASİDİ

Pages : 43-47

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Publication Date : 2019-12-16

Article Type : Research Paper

Abstract :Computational quantum theory methods especially Hartree-Fock insert ignore into journalissuearticles values(HF); and Density functional theory insert ignore into journalissuearticles values(DFT); plays an important role in physical chemistry and theoretical physics. Anthracene is an antihistamine and has medicinal value, that is why it is important to understanding its stability, reactivity and structure analysis. In this study, we optimize the energy band gaps using different basis sets for both DFT and HF methods. LanL2MB at DFT method was selected for the molecule. IR, NMR and UV were also investigated during the research.
Keywords : Anthracene, Band gap energy, DFT, Hartree Fock Theory