Study of spectral and thermal properties of selenium diatomic halides by semi-empirical treatment

Abstract EN

The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian.

The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.