Theoretical determination of electronic and spectroscopic properties of zeolite catalysts

Abstract

Semi-empirical MNDO molecular orbital calculations have been performed on the cluster models of silicalite. Fourteen oxygen sites bridging any two SiO4 units in the secondary building unit of ZSM-5 structure were considered. The relative stabilisation energy of different clusters are reported and are found to correlate with the ab initio results. The vibration frequency and the binding energy of valence electrons calculated are qualitatively comparable to those obtained experimentally.