On the calculation of repulsive interatomic interaction potentials by the statistical theory. Pairs of positive alkali metal ions and noble gas atoms

Abstract

Calculations from first principles of the repulsive potentials of interaction between Li +, Na + and K + ions and noble gas atoms (R = He, Ne, Ar, Kr) were carried out within the framework of statistical perturbation theory with the electron densities for both atoms and ions taken from Hartree-Fock calculations for the ground state. The data presented in a graphical form for the 0.5-4 au range for the Li + + R pairs reveal a good agreement with toth the recent experimental results and quantum mechanical calculations. The agreement with the available experimental data for the K + + R pairs is likewise good. The data for the Na + + R, K + + R pairs in the 1–5 au range are presented in the form of tables since no quantum mechanical calculations for them are available. A discussion is given of the approximations used and of their evaluation, as well as of work by other authors on the calculation of interaction potential within the statistical model. It is shown that the model used by Gordon and Kim is nearly identical to the one employed by the first author of this paper previously.