The semi-empirical method, and 224-atom quantum clusters, were used to calculate the activation energy for the diffusion of cation and anion vacancies and F-centers in crystals. The corresponding activation energies of 1.19, 1.44 and 1.64eV agreed well with the experimental data.

Semi-Empirical Simulations of F-Center Diffusion in KCl Crystals. M.M.Kuklja, E.A.Kotomin, A.I.Popov: Journal of Physics and Chemistry of Solids, 1997, 58[1], 103-6