A theoretical investigation of the structure of some small nitrogen–sulphur molecules

Abstract

The structure of the nitrogen–sutphur compounds NSF, HSN, N₂S, N₂S₂, and H₃NS has been investigated using the L.C.A.O.M.O. ab initio method and a moderately large basis set. The compound NSF is found to be more stable than SNF in agreement with experiment, HNS is predicted to be more stable than HSN, NNS (linear) is more stable than NSN, and the order of stability of the isomers of H₃NS is predicted to be H₂SNH < H₃SN < HSNH₂ < SNH₃. The compound N₂S₂ is shown to be square planar in agreement with recent experimental evidence.