MNDO Calculations of silicon‐containing molecules

Abstract A comparison is made of MNDO and MINDO/3 calculations for saturated silicon‐containing molecules, and with experimental values, for heats of formation, molecular geometries, charge distributions, and ionization potentials. Except for bond angles, it is found that with the published parameter values the MINDO/3 program gives more reliable results than MNDO. For unsaturated molecules, a comparison of bond lengths and stabilities of Si multiple bonds as given by the two programs and ab initio methods is made, and large discrepancies between predicted structures are pointed out. Some reasons for the dicrepancies are discussed.