Ab initio calculations on HCnS- and HSCn- cluster ions

Ab initio calculations were carried on the cluster anions composed of 1 similar to 9 carbon atoms, a sulfur atom and a hydrogen atom, Two structural isomers, HCnS- and HSCn- were considered and HF/6-31G* basis set was selected for the calculation of the optimum molecular geometry, total electron energy and fragmentation energy of various dissociation paths, The calculated results show that, among the two structural isomers, HCnS- is more stable than HSCn- and the cluster anions with even n are more stable than those with odd n, The calculation result is consistent with the experimental observations.