MNDO METHOD FOR CALCULATIONS OF MAGNESIUM CLUSTERS

A new set of parameters for the magnesium atom has been developed with in the MNDO method. In contrast to previously published parameters, th e new parameters correctly describe molecules with different chemical natures: magnesium halides, organomagnesium compounds and the recently found small magnesium clusters Mg-n (n = 2-8). The average errors in the calculated heats of formation and bond lengths of magnesium compou nds, including clusters are: 10.7 kcal/mol and 0.167 Angstrom, respect ively.