Note on the wave functions used for point-ion-lattice calculations of F-centres

Abstract

Slater type ns wave functions, differing from the spherically symmetrical wave functions used by Gourary and Adrian, have been tried as a basis set for calculating wave functions of electrons in F-centres in alkali halides. Combinations of 1s, 2s, and 3s Slater functions still yielded ground state energies slightly higher than that calculated by Gourary and Adrian. It is concluded both that the GA wave functions were very well chosen and that more significant changes, particularly in the calculated hyperfine coupling, would come from adding terms of higher-order harmonics, compatible with the crystal symmetry, to the spherical wave functions.