A Huckel-Hubbard Parametrization and Its Application to Evaluating the Diatomic Molecules

In this article, a Huckel-Hubbard paramctrization has been proposed. Using the H-H parameters obtained, we have calculated the binding energies for a set of diatomic molecules. In most cases the differeces between calculated results and experimental ones are less than 0.5eV.Thus it is promising to use such a paramctrization for the calculation of atomic clusters and electronic systems involving non-carbon atoms.