抄録
The electronic states of the F-center in LiF are theoretically investigated taking account of the detailed atomic structure of the crystal. The Hamiltonian of an F-center including polarization effects is presented. The polarizabilities of the ions in the crystal are determined from the static and high-frequency dielectric constants and the reststrahl frequency. Approximate eigenfunctions and energy levels are calculated with the use of variational wave functions comprising linear combinations of the 2s and 2p atomic functions on the six lithium ions adjacent to the missing negative-ion site. For both the ground and excited states, the resulting wave functions have larger coeffcients of the 2p functions than those of the 2s functions. The first optical excitation energy is obtained to be somewhat smaller than the experimental value; possible sources of this discrepancy are discussed. The g-factor of the F-center is also computed. A more satisfactory theory will be given in the next paper.
