The Electronic Structure of the M Center

Abstract

The electronic structure of the M center for LiF has been investigated by L.C.A.O. approximation, assuming L-shape model by Seitz. In this treatment, we have orthogonalized the wave function of the M electron to the core state of Li ion, and evaluated the three center integrals more accurately than the former paper. The calculated value for the M band absorption is 0.078 compared with the experimental value 0.103 in atomic unit. Some discussions concerning to the approximation and symmetry problem are given.