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Comparison of physical properties, energetic, vibration frequencies and normal coordinates, for construction units of fullerene C60 using quantum mechanical calculations
Other Title(s)
مقارنة الخواص الفيزياوية و الطاقية و ترددات الاهتزاز و الإحداثيات المتعامدة لوحدات بنية الفلرين C60 باستخدام حسابات ميكانيك الكم
Joint Authors
Kubbah, Rihab Majid
Samawi, Khalidah Ubayd
Source
Issue
Vol. 57, Issue 2C (30 Jun. 2016), pp.1333-1344, 12 p.
Publisher
University of Baghdad College of Science
Publication Date
2016-06-30
Country of Publication
Iraq
No. of Pages
12
Main Subjects
Topics
Abstract EN
PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries.
Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculation using Gaussian program view.
Comparison was done for the distribution of electron density with the expense of vibration frequencies and for the relationship of all the physical and electronic properties of fullerene C60 with its construction units.
American Psychological Association (APA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. 2016. Comparison of physical properties, energetic, vibration frequencies and normal coordinates, for construction units of fullerene C60 using quantum mechanical calculations. Iraqi Journal of Science،Vol. 57, no. 2C, pp.1333-1344.
https://search.emarefa.net/detail/BIM-699529
Modern Language Association (MLA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. Comparison of physical properties, energetic, vibration frequencies and normal coordinates, for construction units of fullerene C60 using quantum mechanical calculations. Iraqi Journal of Science Vol. 57, no. 2C (2016), pp.1333-1344.
https://search.emarefa.net/detail/BIM-699529
American Medical Association (AMA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. Comparison of physical properties, energetic, vibration frequencies and normal coordinates, for construction units of fullerene C60 using quantum mechanical calculations. Iraqi Journal of Science. 2016. Vol. 57, no. 2C, pp.1333-1344.
https://search.emarefa.net/detail/BIM-699529
Data Type
Journal Articles
Language
English
Notes
Text in English ; abstracts in English and Arabic.
Record ID
BIM-699529