Hartree–Fock study of polysulphur-nitride. I. The isolated infinite chain
- 15 September 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (6) , 2839-2844
- https://doi.org/10.1063/1.447957
Abstract
The electronic structure of the infinite chain of polysulphur-nitride (SN)x has been investigated at an ab initio Hartree–Fock level, using two basis sets previously employed to study molecular precursors and molecular subchains. The use of d orbitals turns out to be essential for stabilizing the polymer and reducing its ionicity. Nonmetallic broken-symmetry solutions are considered also, the stabilization energy in this case is quite small (0.2 eV/cell).Keywords
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