CALCULATION OF ELECTRONIC STATES IN IONIC CRYSTALS USING SEMI-EMPIRICAL CNDO/INDO METHOD
用半经验CNDO/INDO方法计算离子晶体中的电子态

In this paper, we seport the coleulation of electronic states in ionic crystals in the fram-work of molecular cluster model. A convensinal CNDO/INDO program for the calculation of mole cular structure was revised to meet the requirments of calculation for electronic states of ionic crystals.The electronic states of crystals LiF, NaF, LiCl, NaCl were calculated. Width of valence band, band gap, effective ionic charge and the position of ground state louel of F-center in LiF were obtained. A comparison between our results and that proposed by other authors and experimental data has been made. Our results agree fairly good with experimental data.