Copper atom as a one-electron system: Theoretical study of Cu2 and CuH

Abstract

The ground state characteristics of Cu2 and CuH have been calculated by using explicitly only one electron for each copper atom. The remaining 28 electrons are kept as a frozen core, employing a nonempirical pseudopotential. A recently proposed perturbation method for core-valence polarization and correlation effects has been used to study, these molecules. The results are in fairly good agreement with the experimental values. Study of copper clusters with this method is suggested.