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Symmetry-adapted density matrix renormalization group calculations of the primary excited states of poly(para-phenylene vinylene).

Abstract:

The Pariser-Parr-Pople model of pi-conjugated electrons is solved by a three-block, symmetry-adapted density matrix renormalization group (DMRG) method for the light emitting polymer, poly(para-phenylene vinylene). The energies of the primary excited states are calculated. There is excellent agreement between theory and experiment when solid state screening is incorporated into the model parameters, enabling us to make an identification of the origin of the key spectroscopic features. Appendi...

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Publication status:
Published

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Publisher copy:
10.1063/1.3149536

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Journal of chemical physics
Volume:
130
Issue:
23
Pages:
234302
Publication date:
2009-06-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Source identifiers:
34770
Language:
English
Keywords:
Pubs id:
pubs:34770
UUID:
uuid:8ce1f3dd-279a-4d7d-992d-ff8b22072f23
Local pid:
pubs:34770
Deposit date:
2012-12-19

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