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Electron-lattice relaxation, and soliton structures and their interactions in polyenes

Robert J. Bursill·William Barford
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Abstract

Density matrix renormalisation group calculations of a suitably parametrised model of long polyenes (polyacetylene oligomers), which incorporates both long range Coulomb interactions and adiabatic lattice relaxation, are presented. The triplet and 2Ag states are found to have a 2-soliton and 4-soliton form, respectively, both with large relaxation energies. The 1Bu state forms an exciton-polaron and has a very small relaxation energy. The relaxed energy of the 2Ag state lies below that of the 1Bu state. The soliton/anti-soliton pairs are bound.

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Robert J. Bursill, William Barford. 1999-01-18. Electron-lattice relaxation, and soliton structures and their interactions in polyenes. https://doi.org/10.1103/physrevlett.82.1514

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