QUANTUM CHEMICAL STUDY OF THE ELECTRONIC-STRUCTURE OF NA-X AND NA-Y ZEOLITES

Models were proposed for the Na-X and Na-Y zeolites with four clusters containing up to 37 atoms. The electronic structure of this model was studied by the CNDO/2 method. Charge densities on individual atoms forming the zeolite skeleton for various Si:Al ratios were calculated. The type of coordination of the Na atom in the zeolite skeleton and the character of the bonding of the Na atoms in the skeleton were also studied. © 1979 American Chemical Society.