Ab initio study of the F centers in CaF2: Calculations of the optical absorption, diffusion and binding energies

Abstract The ground electronic state of the F center in CaF 2 crystal, its optical absorption energy, the activation energy of thermal diffusion and M center dissociation to pair of F centers are calculated using the Hartree-Fock embedded molecular cluster method. Different pseudopotentials, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared.