Calculate of the spectral properties of vibration SiCl molecule by using the semi-empirical programs in method (MNDO/PM3)


In this research, the more important spectral properties of vibration SiCl molecule have beenstudied 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, thegeometric space shape of ion has been calculated by using initial and final matrices that include bondslength, 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 andMolecular weight have been calculated. Also, the curve of potential of ion was drawn where it dependon the changing in bond length of (Si-Cl) verses the opposite energy value. In addition, the energyvalue of molecular orbital was computed with calculation of the energy of the highest occupiedmolecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).