dorsal/arxiv
View SchemaElectronic correlation in cyclic polyenes. Behavior of approximate coupled-pair theories for large rings
| Authors | R. Podeszwa |
|---|---|
| Categories | |
| ArXiv ID | physics/0208076 |
| URL | https://arxiv.org/abs/physics/0208076 |
| DOI | 10.1016/S0009-2614(02)01451-3 |
| Journal | Chem. Phys. Lett. vol. 365, 211 (2002) |
Abstract
We investigate the cyclic polyenes (annulenes) C_{M}H_{M}, described by the Pariser--Parr--Pople (PPP) model, by means of the approximate coupled-pair theories (ACP, ACPQ). For the systems with the spectroscopic value of the PPP resonance integral beta=2.5 eV, the ACP method breaks down for M >= 446, and the ACPQ method--for M>194. In the ACPQ method, for M>170, two close lying solutions have been observed that become quasi-degenerate for M >= 198. The results indicate that the ACP and ACPQ methods cannot be applied to the one-dimensional metallic case.
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"abstract": "We investigate the cyclic polyenes (annulenes) C_{M}H_{M}, described by the\nPariser--Parr--Pople (PPP) model, by means of the approximate coupled-pair\ntheories (ACP, ACPQ). For the systems with the spectroscopic value of the PPP\nresonance integral beta=2.5 eV, the ACP method breaks down for M \u003e= 446, and\nthe ACPQ method--for M\u003e194. In the ACPQ method, for M\u003e170, two close lying\nsolutions have been observed that become quasi-degenerate for M \u003e= 198. The\nresults indicate that the ACP and ACPQ methods cannot be applied to the\none-dimensional metallic case.",
"arxiv_id": "physics/0208076",
"authors": [
"R. Podeszwa"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1016/S0009-2614(02)01451-3",
"journal_ref": "Chem. Phys. Lett. vol. 365, 211 (2002)",
"title": "Electronic correlation in cyclic polyenes. Behavior of approximate coupled-pair theories for large rings",
"url": "https://arxiv.org/abs/physics/0208076"
},
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