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Molecular Orbital Calculation for Anthradithiophene (ADT) Complex by using Hartree-Fock Theory
| Content Provider | Semantic Scholar |
|---|---|
| Author | Anwar, Hunar Rasul, Hazhar |
| Copyright Year | 2019 |
| 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. |
| Starting Page | 27 |
| Ending Page | 28 |
| Page Count | 2 |
| File Format | PDF HTM / HTML |
| Volume Number | 3 |
| Alternate Webpage(s) | https://dergipark.org.tr/tr/download/article-file/791088 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |