Study of Molecular and Electronic Properties of Some Diatomic Molecules

Abstract

The theoretical calculations for ionization energies, electron affinities, electronegativities, hardnesses, softness, electrophilic index, HOMO and LUMO energies, and energy gap for alkali halides molecules (LiBr, NaBr and KBr) were done with the commonly used B3LYP and by using (DFT ) level of theory using the basis set 6-311G(d, p). The results are in good agreement with the experimental measurements. Binding energies for these molecules were performed by using equation depending on dissociation energies, ionization energies, and electron affinities. The geometrics properties of these molecules in their ground state are determined by (DFT) method. Some of the parameters and potential energies are determined by applying for the theoretical program. The results show that the potential energy curve matches well with the fitting curve.