Semi-empirical molecular orbital calculations on the bonding in sulfur compounds I. Elemental sulfur, S-6 and S-8

The bonding in three elemental sulfur molecules has been investigated using semi-empirical molecular orbital calculations. It has been found that in the three molecules studied (S-6 ring. S-6 chain, S-8 ring) d orbitals are unimportant in the ground state, but play a important role in excited states. The results of these calculations are used to explain the absence of any EPR signal in molten sulfur below the polymerization temperature and to rationalize the acid-base behavior in molten sulfur.