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Relaxation energies and excited state structures of poly(para-phenylene)

Abstract:

We investigate the relaxation energies and excited state geometries of the light emitting polymer, poly(para-phenylene). We solve the Pariser-Parr-Pople-Peierls model using the density matrix renormalization group method. We find that the lattice relaxation of the dipole-active $1^1B_{1u}^-$ state is quite different from that of the $1^3B_{1u}^+$ state and the dipole-inactive $2^1A_g^+$ state. In particular, the $1^1B_{1u}^-$ state is rather weakly coupled to the lattice and has a rather smal...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.71.115107

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Physical Review B More from this journal
Volume:
71
Issue:
11
Publication date:
2004-10-26
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
Language:
English
Keywords:
Pubs id:
pubs:39431
UUID:
uuid:fc5dca28-e2a9-4f34-b6e7-6defba79d951
Local pid:
pubs:39431
Source identifiers:
39431
Deposit date:
2012-12-19

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