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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


Bursill, RJ More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
The Journal of chemical physics
Volume:
130
Issue:
23
Pages:
234302
Publication date:
2009-06-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:8ce1f3dd-279a-4d7d-992d-ff8b22072f23
Source identifiers:
34770
Local pid:
pubs:34770

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