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Excited states of linear polyenes

Abstract:

We present density matrix renormalisation group calculations of the Pariser- Parr-Pople-Peierls model of linear polyenes within the adiabatic approximation. We calculate the vertical and relaxed transition energies, and relaxed geometries for various excitations on long chains. The triplet (3Bu+) and even- parity singlet (2Ag+) states have a 2-soliton and 4-soliton form, respectively, both with large relaxation energies. The dipole-allowed (1Bu-) state forms an exciton-polaron and has a very ...

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Publisher copy:
10.1103/PhysRevB.63.195108

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Bursill, RJ More by this author
Lavrentiev, MY More by this author
Journal:
Physical Review B 63, pp. 195108 (2001)
Publication date:
2001-03-05
DOI:
URN:
uuid:87cb28cb-cedf-4fab-9d7a-3df0cbba0481
Source identifiers:
45792
Local pid:
pubs:45792
Keywords:

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