Density functional theory study of OCnS (n=2–6)

Density functional theory calculations are reported for carbon clusters bonded with the oxygen and sulfur atoms OCnS (n=2–6). The structures, harmonic frequencies and dipole moments are computed by BLYP theory with the 6-311G* basis set. Good agreement is obtained between the computed and experimentally observed properties. The ground states of these molecules are shown to be linear. Two cyclic structures are also predicted.