Structures and spectroscopic properties of SCnS (n=2–6): density functional theory study

Density functional theory calculations are reported for the carbon clusters bonded with the sulfur atoms SCnS (n=2–6). The structures and the vibrational frequencies 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. Cyclic structures are also predicted.