A pseudo-potential calculation of the bonding of copper in Cu2 and CuCl

Abstract

Ab-initio pseudo-potential calculations are presented for the diatomic molecules Cu₂ and CuCl. The method is analysed in some detail and comparisons are made with alternative techniques. The results are close, both to those of all-electron calculations and of experiment, although some improvements could be made in the accuracy with which all-electron atomic orbital energies are reproduced. The method leads to a clear demonstration of the role played by the Cu 3d orbitals in bond formation. Both SCF and CI wavefunctions have been employed, and the significance of core-core overlap to the core-core interaction has been investigated.