Theoretical study of optical transitions of H centers in potassium halides

Abstract

The H center in KCl, KBr and KI crystals gives rise to two distinct optical absorption bands. On the basis of the (halogen) 4 3− model, the peak energies and intensities of these two bands are theoretically studied by using the semi-empirical method, in which the spin–orbit coupling, the crystal field and the configuration interaction are included. The calculated results are compatible with the experimental values. The theoretical consideration is also presented on the intensity of transitions by the π-polarized light excitation.