Electronic and Spatial Structures of the Hydroxyl Ion in LiF, NaF, and KF Crystals

摘要

The electronic and spatial structures of the impurity hydroxyl ion in LiF, NaF, and KF crystals are studied using a molecular cluster model by the Hartree-Fock-Roothaan method in the semiempirical INDO (intermediate neglect of differential overlap) approximation. The equilibrium geometry of the impurity ion is determined. The hydroxyl ion is oriented in all the three matrices along the <110>-axis, which is caused by the formation of the selected chemical bond between the hydrogen ion and the nearest lattice fluorine ion located on the same axis. The optical absorption energies are calculated.