Coupled-cluster vibrational frequencies for open, ring and superoxide sulfur dioxide

Abstract

The harmonic vibrational frequencies of the open, ring and superoxide isomers of sulfur dioxide are predicted with the coupled-cluster including all single and double excitations (CCSD) and coupled cluster singles and doubles with perturbative connected triples [CCSD(T)] methods. The reliability of the results is discussed and comparisons are made to the recent observations of the matrix-isolated SOO molecule reported by Chen, Lee and Lee.