Improved Set of MNDO (Modified Neglect of Differential Overlap) Parameters for Sulfur

摘要

The Modified Neglect of Differential Overlap parameters for sulfur have been reoptimized. Calculations for a number of sulfur compounds indicate a very significant improvement. Inclusion of D AO's failed to correct the errors for compounds of sulfur in its higher valence states. Since d AO's are not included, the calculations are still confined to compounds of divalent sulfur.