A Theoretical Study on Anthracene Molecule

Abstract

Computational quantum theory methods especially Hartree-Fock (HF) and Density functional theory (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.