Hartree–Fock study of polysulphur nitride II. Three-dimensional structures and interchain interactions.

The electronic structure and stability of three-dimensional polysulphur nitride are studied using the same SCF-HF-LCAO computational technique as previously used for the isolated infinite polymeric chain [J. Chem. Phys. 81, 2839 (1984)]. A minimal basis set is adopted, supplemented with d functions on sulphur atoms. Interchain interactions are shown to have almost negligible influence on electron density and bond populations, but are important in determining the electronic properties of the system. The calculated HF energy of the polymer is slightly less than that of the molecular precursor, contrary to experimental evidence; the introduction of correlation corrections according to the Colle and Salvetti method reduces the disagreement but does not reverse the order of stabilities. [ABSTRACT FROM AUTHOR]