CLUSTER QUANTUM-CHEMICAL STUDY OF THE INTERACTION OF CARBON-MONOXIDE WITH SURFACE ACID CENTERS OF HIGHLY DISPERSED MAGNESIUM-CHLORIDE

Within the MINDO/3 method, cluster models giving a description of high ly dispersed magnesium chloride containing all sets of acid sites, i.e . three-, four- and five-coordinate magnesium ions, and surface hydrox yl groups have been proposed. Three types of CO adsorption complexes o n the magnesium chloride surface have been considered. The C-O stretch ing frequencies of these adsorption complexes and the O-H stretching f requencies of hydroxyl groups on magnesium chloride calculated by a ha rmonic oscillator approach are in good agreement with available experi mental and theoretical data.