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

Authors : Hunar ANWAR, Hazhar RASUL

Pages : 27-28

View : 14 | Download : 7

Publication Date : 2019-08-26

Article Type : Research Paper

Abstract :Hunar   HAMA KHALID 1* ,  Hazhar RASUL 1,2   1 Department of Physics, Faculty of Science, Firat University, Elazig 23119, Turkey 2 Department of Physics, College of Science, Salahaddin-University, Erbil-Iraq   Abstract  In this study, we investigate the Hartree-Fock insert ignore into journalissuearticles values(HF); of Anthradithiophene insert ignore into journalissuearticles values(ADT); complex in detail. Hence, before quantum mechanical calculations were optimized using various basis sets . For appropriate calculation level. The highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO); and the lowest occupied molecular orbital insert ignore into journalissuearticles values(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.
Keywords : Hartree Fock, Molecular Orbital, Energy Band Gap, Anthradithiophene