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- W2026070932 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)." @default.
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- W2026070932 date "1984-09-15" @default.
- W2026070932 modified "2023-10-17" @default.
- W2026070932 title "Hartree–Fock study of polysulphur‐nitride. I. The isolated infinite chain" @default.
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- W2026070932 doi "https://doi.org/10.1063/1.447957" @default.
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