Abstract
Ab initio STO-3G molecular orbital calculations completed for various silicon sulfide molecules have reproduced bridging bond length and angle variations of molecular and solid state thiosilicates. Calculated potential energy curves for SiSSi and SiOSi bonds conform with the narrow range of angles (106°–115°) observed for thiosilicates and the wide range (120°–180°) observed for silicates. In addition, the limited range of angles of the SiSSi bond agrees with the limited range of topologies and configurations exhibited by molecular and solid thiosilicates as compared to the wider range of angles, topologies and configurations exhibited by siloxanes and silicates. Quadratic stretching and bending force constants calculated for the silicon sulfide molecules agree with experimental values. The close correspondence of bond length and angle variations in molecular and solid thiosilicate systems indicates that the local bonding forces in both systems are practically the same notwithstanding the long range forces of the solid.
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