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

Hunar ANWAR; Hazhar RASUL

Makale detayları

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

Yazarlar:

Hunar ANWAR | Hazhar RASUL

Yayıncı:

Niyazi ÖZDEMİR

Ana Başlıklar:

Uygulamalı fizik

Dergi:

International Journal of Innovative Engineering Applications 2019 Vol.3 Issue 1, pp.27-28

Belge Tipi:

Makale

Yayın Tarihi:

8/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000466182

Sıklık:

Aylık

pISSN:

2587-1943

Özet:

 


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



 


 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.




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Makale detayları

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

Yazarlar: Hunar ANWAR | Hazhar RASUL

Yayıncı: Niyazi ÖZDEMİR

Ana Başlıklar: Uygulamalı fizik

Dergi: International Journal of Innovative Engineering Applications 2019 Vol.3 Issue 1, pp.27-28

Belge Tipi: Makale

Yayın Tarihi: 8/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000466182

Sıklık: Aylık

pISSN: 2587-1943

Sayı

Yazarlar:

Hunar ANWAR | Hazhar RASUL

Yayıncı:

Niyazi ÖZDEMİR

Ana Başlıklar:

Uygulamalı fizik

Dergi:

International Journal of Innovative Engineering Applications 2019 Vol.3 Issue 1, pp.27-28

Belge Tipi:

Makale

Yayın Tarihi:

8/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000466182

Sıklık:

Aylık

pISSN:

2587-1943