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Density-matrix renormalization-group calculations of excited states of linear polyenes

Abstract:

We present density-matrix renormalization-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 (1 3Bu+) and even-parity singlet (2 1Ag+) states have a 2-soliton and 4-soliton forms, respectively, both with large relaxation energies. The dipole-allowed (1 1Bu-) state forms an exciton-polaron, and has a...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.63.195108

Authors


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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
Volume:
63
Issue:
19
Pages:
1951081-1951082
Publication date:
2001-05-15
DOI:
EISSN:
1095-3795
ISSN:
1098-0121
URN:
uuid:8b7fa15d-8f36-4692-86de-761a18f525e3
Source identifiers:
37872
Local pid:
pubs:37872
Language:
English

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