N. Berthegaujac et al., AB-INITIO STUDY OF THE (SO2)(SO2-) DIMER - STRUCTURES INVOLVING A 2-ELECTRON S-O BOND, Chemical physics letters, 243(1-2), 1995, pp. 165-170
The structure of the (SO2)(2)(-) dimer involving one or two S-O bonds
has been investigated by means of ab initio calculations at the PUMP4/
6-31 + G //UMP2/6-31 + G* level. Two minima with one S-O bond are fou
nd; their formation energies are in reasonable agreement with experime
ntal data. Two bifurcated structures with two equal S-O bonds are char
acterized as transition states. They allow oxygen exchange in each of
the S-O bound minima. The possible structure of the dimer is discussed
in comparison with our previous results in which a S-S bound dimer wa
s found.