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Electron-phonon interactions in poly(para-phenylene) oligomers

Abstract:

The influence of molecular vibrations on the low-lying electronic levels of short oligomers of poly(para-phenylene) is studied. Within an interacting molecular orbital basis, the complete electron-phonon Hamiltonian is diagonalized numerically. Energy shifts and equilibrium phonon displacements are calculated for the totally symmetric vibrational modes. For the 1 1A+g - 1 1B-u transition, Huang-Rhys and Franck-Condon factors, as well as the change of equilibrium geometry, are computed. The im...

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Publication status:
Published

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Publisher copy:
10.1063/1.480474

Authors


Lavrentiev, MY More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
111
Issue:
24
Pages:
11177-11182
Publication date:
1999-12-22
DOI:
ISSN:
0021-9606
URN:
uuid:185d43f4-e71a-4652-855e-eadfbec0cd79
Source identifiers:
37288
Local pid:
pubs:37288
Language:
English

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