A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radical

Ab initio calculations using a small Gaussian basis set, including 3d orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO₃F⁺ and SO₃F^?. A new SCF procedure is described and applied to the open shell cases discussed here. The results are compared with recent CNDO calculations and with the experimental transition energies of the radical.