STRUCTURE AND PROPERTIES OF HSSH, H2SS, FSSF AND F2SS

High quality gaussian SCF MO calculations are reported, both with and without polarization functions, for HSSH, H2SS, FSSF and F2SS. The polarization functions play an important role in the bonding of these molecules. Predicted molecular geometries of HSSH, FSSF and F2SS agree well with experiment when polarization functions are taken into account, and the as-yet uncharacterized isomer H2SS is predicted to be as stable with respect to HSSH as F2SS is to FSSF. One-electron properties and population analysis indices also show a marked sensitivity to inclusion of polarization functions. © 1979.