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

Authors : Hunar Anwar, Hazhar Rasul

Pages : 27-28

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Publication Date : 2019-08-26

Article Type : Research

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 (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.
Keywords : Hartree-Fock, Molecular Orbital, Energy Band Gap, Anthradithiophene