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

Yıl 2019, Cilt: 3 Sayı: 1, 27 - 28, 26.08.2019

Hunar Anwar , Hazhar Rasul

Öz

Hunar HAMA
KHALID^1*, Hazhar
RASUL^1,2

 

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.

Anahtar Kelimeler

Hartree-Fock, Molecular Orbital, Energy Band Gap, Anthradithiophene

Kaynakça

• Schön, J., Kloc, C., Siegrist, T., Laquindanum, J., and Katz, H., 2001. Charge transport in anthradithiophene single crystals, Organic Electronics, 2(3-4), 165-169.
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• Hantsch, F.C., 2012. The Hartree-Fock equations in quantum mechanics.
• Koch, W. and Holthausen, M.C., 2015. A chemist's guide to density functional theory, John Wiley & Sons.
• Fiolhais, C., Nogueira, F., and Marques, M.A., 2003. A primer in density functional theory, Springer Science & Business Media.
• Pople, J.A. and Beveridge, D.L., 1970. Molecular orbital theory, C0., NY.