A SEMIEMPIRICAL CALCULATION OF ELECTRONIC-STRUCTURE OF MULTIPLE CDS-BASED CLUSTERS

The electronic structure of (CdxSy)(n) clusters, where x, y less than or equal to 16 and n less than or equal to 8, is calculated using the Extended Huckel method with charge and configuration selfconsistence. Variations of charge distribution, energy level structure, stability, etc. as the result of coupling of single CdxSy clusters with different intercluster distance are analysed. This coupling has a pronounced effect upon orbital energies and HOMO-LUMO difference at small intercluster distances. In contrast, atomic charges are dose for double and single clusters. The coupling effects quickly fall down with intercluster distance.