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: | , , , , |
|---|---|
| Format: | Journal article |
| Published: |
1980
|
| _version_ | 1797082254061600768 |
|---|---|
| author | Findlay, R Palmer, M Downs, A Egdell, R Evans, R |
| author_facet | Findlay, R Palmer, M Downs, A Egdell, R Evans, R |
| author_sort | Findlay, R |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-07T01:25:30Z |
| format | Journal article |
| id | oxford-uuid:91d7e42f-f279-4e33-bdfc-8c163b8f0bde |
| institution | University of Oxford |
| last_indexed | 2024-03-07T01:25:30Z |
| publishDate | 1980 |
| record_format | dspace |
| spelling | oxford-uuid:91d7e42f-f279-4e33-bdfc-8c163b8f0bde2022-03-26T23:21:21ZELECTRONIC-STRUCTURE OF THE SULFUR NITRIDES - ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRAJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:91d7e42f-f279-4e33-bdfc-8c163b8f0bdeSymplectic Elements at Oxford1980Findlay, RPalmer, MDowns, AEgdell, REvans, RAb 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. |
| spellingShingle | Findlay, R Palmer, M Downs, A Egdell, R Evans, R ELECTRONIC-STRUCTURE OF THE SULFUR NITRIDES - ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA |
| title | ELECTRONIC-STRUCTURE OF THE SULFUR NITRIDES - ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA |
| title_full | ELECTRONIC-STRUCTURE OF THE SULFUR NITRIDES - ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA |
| title_fullStr | ELECTRONIC-STRUCTURE OF THE SULFUR NITRIDES - ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA |
| title_full_unstemmed | ELECTRONIC-STRUCTURE OF THE SULFUR NITRIDES - ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA |
| title_short | ELECTRONIC-STRUCTURE OF THE SULFUR NITRIDES - ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA |
| title_sort | electronic structure of the sulfur nitrides abinitio calculations and photoelectron spectra |
| work_keys_str_mv | AT findlayr electronicstructureofthesulfurnitridesabinitiocalculationsandphotoelectronspectra AT palmerm electronicstructureofthesulfurnitridesabinitiocalculationsandphotoelectronspectra AT downsa electronicstructureofthesulfurnitridesabinitiocalculationsandphotoelectronspectra AT egdellr electronicstructureofthesulfurnitridesabinitiocalculationsandphotoelectronspectra AT evansr electronicstructureofthesulfurnitridesabinitiocalculationsandphotoelectronspectra |