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Electronically excited states of disulphur dinitride (S2N2) and its conversion to the metallic polymer (SN)x |
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| Authors: | Michael H Palmer Martyn F Guest |
| Institution: | Department of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, UK Science and Engineering Research Council, Daresbury Laboratory, Warrington WA4 4AD, UK |
| Abstract: | Ab initio configuration interaction calculations with a double zeta basis augmented by polarisation functions have been carried out for all the lowest singlet and triplet states of S2N2 and (SN)2) - a unit of the polymer (SN)x. The results satisfactory account for the UV-absorption spectrum of S2N2 which is probably dominated by 1B2u. There are low-lying singlet and triplet states for (SN)2, and one of these a σσ* triplet seems likely to be the polymerisation precursor. |
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