STUDYING AND CALCULATION of THE SPECTRALPROPERTIES FOR SIF MOLECULE VIBRATIONS BY SEMIEMPIRICAL PROGRAMS

Abstract

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).