A CALCULATION OF ELECTRONIC PROPERTIES OF F' CENTER IN KCL

The electronic properties of the F′ center in KCl were calculated by a variational procedure using a Hamiltonian which approximates the effects of polarization and correlation. The trial functions were orthogonalized to nearest and next nearest neighbor core functions. Values of −1.05 eV for the F′ maximum absorption and −0.49 eV for the thermal dissociation energy were obtained. By approximating the continuum states of the ionized F′ center by eigenstates of an appropriately chosen spherical square well, the shape of the F′ center by eigenstates of an appropriately chosen spherical square well, the shape of the F′ band itself was also calculated and the results compared with Lütys experimental data of F′ absorption in KCl. Fair agreement was obtained. Copyright © 1969 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim