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STUDYING AND CALCULATION of THE SPECTRAL PROPERTIES FOR SIF MOLECULE VIBRATIONS BY SEMI EMPIRICAL PROGRAMS | ||
| Iraqi Journal of Science | ||
| Article 1, Volume 51, Issue 3, 2010, Pages 471-478 | ||
| Authors | ||
| Wissam Hassan Mahdi; Haider Mohammed Jawad Haider | ||
| Abstract | ||
| In this research, the more important spectral properties of vibration SiF molecule have been studied and calculated by using the semi-empirical theoretical programs in method (MNDO/PM3). The wave lengths of that vibrations have been calculated and symmetric both of them. Also, the geometric space shape of ion has been calculated by using initial and final matrices that include bonds length, the angle between bonds, dihedral angles and the charge of each atom in ion. Total energy, Binding energy, Electronic energy, Core-core repulsion, Ionization potential and Molecular weight have been calculated. Also, the curve of potential of ion was drawn where it depend on the changing in bond length of (Si-F) verses the opposite energy value. In addition, the energy value of molecular orbital was computed with calculation of the energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). | ||
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