ELECTRONIC-STRUCTURE OF THE SULFUR NITRIDES - ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA
Ab initio molecular orbital calculations of better than double-ζ quality are reported for SN, S2N2,S4N4, and a number of open-shell cationic states; midbond functions (on all molecules) and polarization functions on S2N2 are included. The gas-phase UV-photoelectron spectra (PES) up to 25 eV have bee...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Published: |
1980
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| Summary: | Ab initio molecular orbital calculations of better than double-ζ quality are reported for SN, S2N2,S4N4, and a number of open-shell cationic states; midbond functions (on all molecules) and polarization functions on S2N2 are included. The gas-phase UV-photoelectron spectra (PES) up to 25 eV have been investigated and assigned on the basis of the calculations and cross-section changes under He I/He II irradiation. The electronic structures of S2N2 and S4N4 were investigated by transformation of the wave functions to a localized bond basis. A significant amount of S-S bonding was calculated for S4N4 but no N-N bonding. Across ring bonding was absent from S2N2. © 1980 American Chemical Society. |
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