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, 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
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