@article{article_599772, title={Molecular Orbital Calculation for Anthradithiophene (ADT) Complex by using Hartree-Fock Theory}, journal={International Journal of Innovative Engineering Applications}, volume={3}, pages={27–28}, year={2019}, author={Anwar, Hunar and Rasul, Hazhar}, keywords={Hartree-Fock,Molecular Orbital,Energy Band Gap,Anthradithiophene}, abstract={<p class="MsoNormal" align="center" style="margin:0in 0in .0001pt;text-align:center;text-indent:0in;line-height:normal;"> <span lang="fr" style="color:#222222;" xml:lang="fr">Hunar <b>  </b>HAMA
KHALID <sup>1* </sup> </span> <span lang="en-gb" style="color:#222222;" xml:lang="en-gb">,  </span> <span lang="fr" style="color:#222222;" xml:lang="fr">Hazhar
RASUL <sup>1,2 </sup> </span> <span style="font-size:10pt;font-family:’Courier New’;color:#222222;"> </span> </p> <p> </p> <p class="MsoNormal" align="left" style="margin:0in 0in 10pt;text-indent:0in;line-height:12.65pt;"> <span lang="en-gb" style="font-size:11pt;color:#222222;" xml:lang="en-gb">  </span> <span style="font-family:Calibri, ’sans-serif’;color:#222222;"> </span> </p> <p> </p> <p class="MsoNormal" align="left" style="margin:0in 0in 10pt;text-indent:0in;line-height:12.65pt;"> <sup>1 </sup>Department
of Physics, Faculty of Science, Firat University, Elazig 23119, Turkey </p> <p> </p> <p class="MsoNormal" align="left" style="margin:0in 0in 10pt;text-indent:0in;line-height:12.65pt;">2 Department of Physics, College of Science, Salahaddin-University,
Erbil-Iraq </p> <p> </p> <p class="MsoNormal" align="left" style="margin:0in 0in 10pt;text-indent:0in;line-height:12.65pt;"> <span style="font-size:11pt;font-family:Calibri, ’sans-serif’;color:#222222;"> </span> </p> <p>  </p> <h1 style="text-indent:0in;">Abstract <span style="font-size:11pt;line-height:150%;font-family:Calibri, ’sans-serif’;color:#222222;"> </span> </h1> <p> </p> <p class="MsoNormal"> <span lang="en-gb" xml:lang="en-gb"> In this study, we investigate the Hartree-Fock
(HF) of Anthradithiophene (ADT) complex in detail. Hence, before quantum
mechanical calculations </span> <span lang="en-gb" xml:lang="en-gb"> </span>were optimized using <br />
various basis sets <span lang="en-gb" xml:lang="en-gb">. For appropriate
calculation level. </span>The highest occupied molecular orbital (HOMO) and the
lowest occupied molecular orbital (LUMO) were plotted <span lang="en-gb" xml:lang="en-gb">. </span> <span lang="en-gb" xml:lang="en-gb"> </span>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. <span style="font-size:11pt;line-height:150%;font-family:Calibri, ’sans-serif’;"> </span> </p> <p> </p> <p class="MsoNormal" style="margin-bottom:.0001pt;line-height:normal;"> </p> <p class="MsoNormal" style="margin:0in 0in 10pt;text-indent:0in;line-height:12.65pt;"> <b>Keywords:  </b>Hartree-Fock, Molecular Orbital, Anthradithiophene,
Energy Band Gap. <span style="font-size:11pt;font-family:Calibri, ’sans-serif’;"> </span> </p> <p> </p> <p> <i> </i> </p> <i> </i> <p> <i> </i> </p> <i> </i>}, number={1}, publisher={Niyazi ÖZDEMİR}