Molecular Orbital Calculation for Anthradithiophene (ADT) Complex by using Hartree-Fock Theory

Abstract

Hunar HAMA KHALID1*, Hazhar RASUL1,2 1Department of Physics, Faculty of Science, Firat University, Elazig 23119, Turkey2 Department of Physics, College of Science, Salahaddin-University, Erbil-Iraq Abstract In this study, we investigate the Hartree-Fock (HF) of Anthradithiophene (ADT) complex in detail. Hence, before quantum mechanical calculations were optimized using various basis sets. For appropriate calculation level. The highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) were plotted. Also, based on the obtained results, the band-gap energy was calculated. Finally, we have a demonstration of the average band-gap for ADT molecule. Keywords: Hartree-Fock, Molecular Orbital, Anthradithiophene, Energy Band Gap.