Charge transfer excited states of hydroxyl ion impurities in alkali halide crystals

A theoretical investigation of the u.v. absorption anisotropy factor g and the transition energies of OH^? molecule in alkali halide crystals is presented in terms of a charge transfer model and the free OH^? ground wave-function. Comparison of calculated and observed transition energies for OH^? in KBr and NaCl shows reasonable agreement between theory and experiment. For KCl:OH^?, a reasonable result for the transition energy is also obtained through a confinement of the free K4s function used for the one-electron transfer function. The model fails, however, to explain the value of about 0·3 for the anisotropy factor which is observed in a number of host crystals.