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

Journal article

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 importance of vibrations with a frequency of about 0.2 eV is confirmed. The intrinsic Stokes shift is found to be zero, in agreement with experimental data. © 1999 American Institute of Physics.

Authors: Lavrentiev, M; Barford, W

• Publication status: Published
• Journal: JOURNAL OF CHEMICAL PHYSICS
• Volume: 111
• Issue: 24
• Pages: 11177-11182
• Publication date: 1999-12-22
• DOI: 10.1063/1.480474
• ISSN: 0021-9606
• Language: English