Ab initio computations on small copper compounds-CuO

Abstract

Ab initio computations on CuO were performed with the Hartree-Fock method and a proper dissociation MC SCF procedure. In particular the influence of the GTO basis set for Cu in molecular computations has been studied. A potential energy curve and a Mulliken population analysis are presented. The equilibrium bond length is predicted reasonably well but the dissociation energy is only a fraction of the observed value. The bond appears to be a slightly ionic δ-type bond, in which metal 3d orbitals participate only to a small extent.