Conformational potential energy surface of the FSO radical and its isomer FOS in the ground 2A″ state

Abstract

The structure and spectroscopic properties of the ground 2A″ state FSO radical and its isomer, FOS, are determined at the single and double excitation quadratic configuration interaction level of theory with 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 structure corresponding to the FSO radical. A number of single-point QCISD calculations were performed with a smaller 6-311G ∗ basis set to obtain the qualitative features of the conformational potential energy surface for the isomerization FSO → FOS.