CONFORMATIONAL POTENTIAL-ENERGY SURFACE OF THE FSO RADICAL AND ITS ISOMER FOS IN THE GROUND (2)A'' STATE

The structure and spectroscopic properties of the ground (2)A '' state FSO radical and its isomer, FOS, are determined at the single and dou ble excitation quadratic configuration interaction level of theory wit h a 6-311G(2df) Gaussian basis set. The local minimum corresponding to the isomer FOS lies about 84 kcal mol(-1) above the global minimum st ructure corresponding to the FSO radical. A number of single-point QCI SD calculations were performed with a smaller 6-311G basis set to obt ain the qualitative features of the conformational potential energy su rface for the isomerization FSO --> FOS.