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Vol.3 , No. 2, Publication Date: May 10, 2016, Page: 7-14
 Using Semiempirical Quantum Programs&description=This study aims to determine the spectral properties of the trimethyl Indium molecule (TMIn) using the Semi-empirical quantum programs [HyperChem8.0, WinMopac7.21] by (MNDO-PM3) (Modified Neglect of Differential Overlap-Parameterization Model3). This method characterized by the flexibility, the simplicity and the quick performance. The equilibrium geometry and the potential curve were calculated and then from the curve, the total energy of the molecule at the equilibrium distance was calculated. In addition, the dissociation energy, the electronical energy, the core-core repulsion, the ionization energy, the zero point energy, the energy gap, the frequencies and basic vibrational modes have been calculated. The study’s results were in agreement with the previous research.&picture=http://www.aascit.org/aascit/decorators/img/journal/916.jpg)
| [1] | Hussain S. Akbar, Physics Department, College of Science, Kirkuk University, Kirkuk City, Iraq. |
| [2] | Abdul Hakim Sh. Mohammed, Physics Dept., College of Education of Pure Science, Kirkuk University, Kirkuk City, Iraq. |
| [3] | Alaa A. Rauof, Physics Department, College of Science, Kirkuk University, Kirkuk City, Iraq. |
This study aims to determine the spectral properties of the trimethyl Indium molecule (TMIn) using the Semi-empirical quantum programs [HyperChem8.0, WinMopac7.21] by (MNDO-PM3) (Modified Neglect of Differential Overlap-Parameterization Model3). This method characterized by the flexibility, the simplicity and the quick performance. The equilibrium geometry and the potential curve were calculated and then from the curve, the total energy of the molecule at the equilibrium distance was calculated. In addition, the dissociation energy, the electronical energy, the core-core repulsion, the ionization energy, the zero point energy, the energy gap, the frequencies and basic vibrational modes have been calculated. The study’s results were in agreement with the previous research.
Keywords
Trimethyl Indium (TMI), Using MNDO PM3, Potential Energy, Equilibrium Distance
Reference
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