Electronic states of the NiCu molecule determined byab initio Hartree-Fock and configuration interaction methods

The interaction between a Ni atom and a Cu atom in the configurations (3d)⁹(4s)¹ and (3d)¹⁰(4s)¹, respectively, has been calculated usingab initio Hartree-Fock and configuration interaction methods. The chemical bond between the two atoms is due to a bonding 4sσ molecular orbital. Equilibrium distances, dissociation energies and vibrational frequencies are predicted for the low-lying states. Finally the influence of spin-orbit coupling on the low-lying states is considered.