IR Spectroscopic Study of Triiodosilane (SiHI3) by Using Semi-empirical Quantum Program

Abstract

Abstract In this research, the more important spectral properties of vibration HSiI3 molecule have been studied and calculated by using the semi-empirical theoretical program (HyperChem) method (MNDO-PM3) (Use the RHF wave function for close - shell systems, the spins are paired). The calculated vibration modes for Triiodosilane (SiHI3) were nine modes in the region (63-1815) cm−1, which is located in the far and middle infrared region. Total energy, dipole moment, energy gap, Core-core repulsion, Ionization potential and electron affinity (E.A.) have been calculated. Other properties are also plotted in two and three dimensions, such as electrostatic potential and charge density. In addition, the values of the occupied and unoccupied molecular orbitals were calculated.