Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH

Abstract

The molecular structure and dissociation energy of CuOH have been investigated using non-empirical pseudopotentials. Two kinds of pseudopotential have been used, either including or not the 3d 10 electrons of the Cu atom in the atomic core. At the SCF level and dealing explicitly with the 11 valence electrons of Cu, only about 60% of the experimental dissociation energy is recovered, while good agreement is found at the CI level. A difference of about 20 kcal/mol is found between the dissociation energies at the SCF level using the two kinds of pseudopotential. This difference is maintained at the CI level. Introduction of core-valence polarization and correlation effects overcomes the deficiency observed when only one electron is considered on the Cu atom.