Keywords: Hartree-Fock, Molecular Orbital, Anthradithiophene, Energy Band Gap.
📌 3 Key Takeaways
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Objective & Hypothesis: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.
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Key Findings & Data:Hence, before quantum mechanical calculations were optimized using various basis sets.
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Conclusion & Impact:Keywords: Hartree-Fock, Molecular Orbital, Anthradithiophene, Energy Band Gap.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Hartree-Fock · Molecular Orbital · Energy Band Gap
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.
ANWAR, H., RASUL, H. (2019). Molecular Orbital Calculation for Anthradithiophene (ADT) Complex by using Hartree-Fock Theory. International Journal of Innovative Engineering Applications, Cilt: 3 - Sayı: 1, 27–28. https://ajindex.com/articles/672719
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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