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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
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Physical Review B 63, pp. 195108 (2001)
Publication date:
2001-03-05
DOI:
Source identifiers:
45792
Keywords:
Pubs id:
pubs:45792
UUID:
uuid:87cb28cb-cedf-4fab-9d7a-3df0cbba0481
Local pid:
pubs:45792
Deposit date:
2013-02-20

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