THEORETICAL-STUDY OF THE INTERACTION OF IONIZED TRANSITION-METALS (CR, MN, FE, CO, NI, CU) WITH ARGON

Ab initio Hartree-Fock effective-core-potential calculations have been performed to determine the binding-energy trends of the transition-metalargon diatomic positive ions. The interaction in these systems is mainly governed by charge-induced dipole forces, with the metal carrying the charge. It is found that all the species are bound and that the binding energy is strongly dependent on the electronic state of the transition-metal ion. A configuration- interaction prediction of the binding energy is also presented for the Cu+Ar system. The importance of the electron correlation in these systems is discussed. © 1990 The American Physical Society.