REPULSIVE ION ATOM AND ION ION POTENTIALS FROM CHARGE-DENSITY OVERLAP INTEGRALS

The short-range repulsive potentials for different combinations of the alkali ions Na+, K+, Rb+ and Cs+ and inert gas atoms, and between the same alkali ions are estimated using a recently suggested combining rule procedure. The comparison with ab initio first-order SCF calculations indicates an error of less than 20% for the combining rule procedure. Well parameters for the full potentials for the alkali ion-inert gas systems including the damped dispersion and polarizability terms are given and compared with values from ion mobility and ion beam experiments. © 1990.