Soos, Z. G. ; Ramasesha, S. (1983) Spin densities and correlations in regular polyene radicals Physical Review Letters, 51 (26). pp. 2374-2377. ISSN 0031-9007
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Official URL: http://prl.aps.org/abstract/PRL/v51/i26/p2374_1
Related URL: http://dx.doi.org/10.1103/PhysRevLett.51.2374
Abstract
Positive and negative ground-state spin densities are obtained exactly for regular Pariser-Parr-Pople radicals up to eleven carbons and Heisenberg antiferromagnetic chains up to fifteen spins. Molecular Pariser-Parr-Pople parameters for the ratio |ρ-/ρ+| of total negative and positive spin densities extrapolate to ~0.43 for fifty sites, slightly above the ENDOR value for polyacetylene. Correlations in interacting Heisenberg systems lead to long-range interactions between spin solitons and a shifted midgap state.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 39452 |
| Deposited On: | 12 May 2011 14:24 |
| Last Modified: | 12 May 2011 14:24 |
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