ورود
مقالات فارسیISIکنفرانسهاژورنالها

Quantum Computing Analysis of Naphthalene Compound: Electronic Structure, Optical, and Thermochemical Approaches using DFT and HF

محل انتشار: فصلنامه شیمی آلی-فلزی کاربردی، دوره: 4، شماره: 2
سال انتشار: 1403
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 18

فایل این مقاله در 19 صفحه با فرمت PDF قابل دریافت می باشد

استخراج به نرم افزارهای پژوهشی:

لینک ثابت به این مقاله:
https://civilica.com/doc/1977242

شناسه ملی سند علمی:

JR_JAOC-4-2_002

تاریخ نمایه سازی: 29 اردیبهشت 1403

چکیده مقاله:

The novelty of the work lies in the application of quantum computing analysis, specifically employing density functional theory (DFT) and Hartree-Fock (HF) techniques with various basis sets (aug-cc-pVQZ, ۳-۲۱G, ۶-۳۱G, ۶-۳۱۱G, and SDD), this work examined the structure and characteristics of naphthalene. The theoretical nature of naphthalene's structure and characteristics:  Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), band gap BG, density of state (DOS), Ultraviolet (UV), and Natural Bond Orbital (NBO) are explored. Several additional characteristics have been studied: thermochemical properties at standard temperature and pressure, and their optical properties (Optical BG with the indirect and direct transition).  The DFT/aug-cc-pVQZ basis was used with a fixed value of ۴.۷۵ eV to determine the HOMO-LUMO gap of naphthalene in this investigation. We find that the gaps of ۴.۷۱, ۴.۸۷۳, and ۴.۷۴ eV, respectively, in a recent density-functional theory (DFT) study that agrees with our results.

کلیدواژه ها:

Naphthalene ، DFT ، HF ، Optical properties ، Thermochemistry ، DoS

نویسندگان

Othman Abdulrahman Hamad

University of Raparin, College of Science, Department of Chemistry, ۴۶۰۱۲, Sulamani, Iraq

Rebaz Obaid Kareem

Physics Department, College of Science, University of Halabja, ۴۶۰۱۸, Halabja, Iraq

Yosif Hussein Azeez

Physics Department, College of Science, University of Halabja, ۴۶۰۱۸, Halabja, Iraq

Mehmet Hanifi Kebiroğlu

Department of Opticianry, Darende Bekir Ilicak Vocational School, Malatya Turgut Ozal University, Malatya, Türkiye

Rebaz Anwar Omer

Koya University, Faculty of Science & Health, Department of Chemistry, Koya KOY۴۵, Kurdistan Region – F.R., Iraq

Osama Ismail Haji Zebari

General Science Department, Faculty of Education, Soran University, Soran ۴۴۰۰۸, Iraq

مراجع و منابع این مقاله:

لیست زیر مراجع و منابع استفاده شده در این مقاله را نمایش می دهد. این مراجع به صورت کاملا ماشینی و بر اساس هوش مصنوعی استخراج شده اند و لذا ممکن است دارای اشکالاتی باشند که به مرور زمان دقت استخراج این محتوا افزایش می یابد. مراجعی که مقالات مربوط به آنها در سیویلیکا نمایه شده و پیدا شده اند، به خود مقاله لینک شده اند :
  • . R. Lu, J. Wu, R.P. Turco, A.M. Winer, R. ...
  • . S. Makar, T. Saha, S.K. Singh, Naphthalene, a versatile ...
  • . S.V. Bhosale, C.H. Jani, S.J. Langford, Chemistry of naphthalene ...
  • . C. Jia, S. Batterman, A critical review of naphthalene ...
  • . R. Goldstein, H.H. Cho, A review of mass transfer ...
  • . O. Rebaz, R.F. Rashid, K. Othman, Exploring the synthesis ...
  • . A. Buckpitt, B. Boland, M. Isbell, D. Morin, M. ...
  • . C.S. McEnally, L.D. Pfefferle, Improved sooting tendency measurements for ...
  • . B. Mohapatra, P.S. Phale, Microbial degradation of naphthalene and ...
  • . E.R. Lippincott, E.J. O'Reilly Jr, Vibrational spectra and assignment ...
  • . P. Rai, K. Maji, S.K. Jana, B. Maji, Intermolecular ...
  • . O. Rebaz, L. AHMED, H. Jwameer, P. KOPARIR, Structural ...
  • . W.F. Guerin, S.A. Boyd, Differential bioavailability of soil-sorbed naphthalene ...
  • . U. Pandya, M.K. Saini, G.F. Jin, S. Awasthi, B.F. ...
  • . R. Anwar Omar, P. Koparir, M. Koparir, D.A. Safin, ...
  • . K.M. Yen, C.M. Serdar, I.C. Gunsalus, Genetics of naphthalene ...
  • . O. Rebaz, P. Koparir, I. Qader, L. Ahmed, Theoretical ...
  • . S.A. Siadati, E. Vessally, A. Hosseinian, L. Edjlali, Possibility ...
  • . E. Vessally, S.A. Siadati, A. Hosseinian, L. Edjlali, Selective ...
  • . H. Jouypazadeh, H. Farrokhpour, E. Vessally, The adsorption of ...
  • . H. Jouypazadeh, S. Arshadi, B.C. Panduro, A. Kumar, S. ...
  • . E. Vessally, M. Hosseinali, M.R. Poor Heravi, B.J.J.o.S.C. Mohammadi, ...
  • . H. Kebiroglu, O.A. Hamad, O. Kaygili, N. Bulut, Epinephrine ...
  • . T. Mohr, V. Aroulmoji, R.S. Ravindran, M. Müller, S. ...
  • . S.A. Siadati, Effect of steric congestion on the stepwise ...
  • . J.L. Gázquez, A. Cedillo, A. Vela, Electrodonating and electroaccepting ...
  • . D.M. Mamand, Y.H. Azeez, H.M. Qadr, Monte Carlo and ...
  • . H.H. Rasul, D.M. Mamad, Y.H. Azeez, R.A. Omer, K.A.J.C. ...
  • . M. El Idrissi, S. Elharfaoui, Z. Zmirli, A. Mouhssine, ...
  • . O. Hamad, R.O. Kareem, O. Kaygili, Density function theory ...
  • . M. Sucheta, A. Pramod, M. Zikriya, K.M. Salma, N. ...
  • . N.M. O'boyle, A.L. Tenderholt, K.M. Langner, Cclib: a library ...
  • . H. Shahab, Y. Husain, Theoretical study for chemical reactivity ...
  • . S. Hekim, Y.H. Azeez, S. Akpinar, The theoretical investigation ...
  • . C.-G. Zhan, J.A. Nichols, D.A. Dixon, Ionization potential, electron ...
  • . F. Sessa, M. Rahm, Electronegativity equilibration, Journal of Physical ...
  • . F. Yang, A.A. Zibrov, R. Bai, T. Taniguchi, K. ...
  • . A.E. Parlak, R.A. Omar, P. Koparir, M.I. Salih, Experimental, ...
  • . D.M. Mamad, R.A. Omer, K.A. Othman, Quantum chemical analysis ...
  • . D.M. Mamad, H.H. Rasul, A.H. Awla, R.A. Omer, Insight ...
  • . H.H. Rasul, D.M. Mamad, Y.H. Azeez, R.A. Omer, K.A. ...
  • . F. İsen, O. Kaygili, N. Bulut, T. Ates, F. ...
  • . R.O. Kareem, O. Kaygili, T. Ates, N. Bulut, S. ...
  • . A.A. Korkmaz, L.O. Ahmed, R.O. Kareem, H. Kebiroglu, T. ...
  • . R.O. Kareem, O. Kaygili, Synthesis and Characterization of Bismuth-based ...
  • . G. Venkatesh, Y. Sheena mary, Y. Shymamary, V. Palanisamy, ...
  • . F.A. Rad. J.T. Mehrabad. M.D. Esrafili, A communal experimental ...
    • نمایش کامل مراجع