STRUCTURES AND STABILITIES OF SULFUR CLUSTERS

The geometric structures and relative stabilities of small sulfur clusters (S2-S12) are explored by means of ab initio quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. Open forms are more stable for the small clusters up to S4 whereas ring structures are favored for the larger clusters. The stereochemical aspects of cyclo-S5 and cycle-S6 exhibit features very similar to that of the valence-isoelectronic hydrocarbons cyclopentane and cyclohexane. The calculated geometries of S6-S8 and S10-S12 are all in excellent agreement with the experimentally determined structures. Vibrational frequencies have been computed and are compared with experimental data. The relative stabilities of the different sulfur rings are compared to each other. © 1990 American Institute of Physics.