Ab initio study of the F centers in CaF(sub 2): Calculations of the optical absorption, diffusion and binding energies

摘要

The ground electronic state of the F center in CaF(sub 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. (author). 13 refs, 1 fig., 2 tabs. (Atomindex citation 28:070615)