A theoretical study has been carried out of calculating dissociation energies and potential energy curves (Deng-Fan potential and Varshni potential) and molecular parameters of of ground state of diatomic molecules (LiH, H2, HF). Dissociation energies and potential energy curves depended on spectroscopic constants (ωe, ωexe, re, α, μ, β ,) and our results has been compared with experimental results. Molecular and electronic properties as εHOMO, εLUMO, ionization potentials (IP), electron affinities (EA) and binding energy was performed by using B3P86/6-311++g** method and Gaussian program 03, the results is well in a agreement with that of other researchers.
International Letters of Chemistry, Physics and Astronomy (Volume 59)
A. N. Ayaash "Theoretical Study for Potential Energy Curves, Dissociation Energy and Molecular Properties for (LiH, H2, HF) Molecules", International Letters of Chemistry, Physics and Astronomy, Vol. 59, pp. 137-146, 2015