STRUCTURE AND ENERGETICS OF SO2-X(-)(X=F, CL, BR, AND I) COMPLEXES

The structure and energetics of the complexes formed between SO2 and X (-) (where X=F, Cl, Br, and I) were investigated using an ab initio me thod at the electron correlation level with effective core potential d ouble-zeta valence basis set with polarization functions. It has been found that the minimum on the potential energy surface corresponds to the pyramidal C-s structure of the complexes whereas the planar C-2v s tructure is the transition state for the inversion process. The stabil ity of the SO2-X(-) complexes fall in the order SO2-F- > SO2-Cl- > SO2 -Br- > SO2-I- which is in agreement with experimental data.