Electron-phonon coupling in negatively charged acene- and phenanthrene-edge-type hydrocarbon crystals

Takashi Kato, Kazunari Yoshizawa, Kazuyuki Hirao

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Abstract

Electron-phonon coupling in negatively charged acene-edge-type hydrocarbon and phenanthrene-edge-type hydrocarbon crystals was studied. Orbital vibronic coupling constants characterized by intramolecular properties were calculated for the crystals. Electron-phonon coupling constants decreased with an increase in the number of carbon atoms in both the hydrocarbons. Lowest unoccupied molecular orbitals (LUMO) of acene-edge-type hydrocarbons were found to possess a nonbonding character and were incapable to strongly couple to the totally symmetric vibrational modes as compared to the LUMO of phenanthrene-edge-type hydrocarbons.

Original languageEnglish
Pages (from-to)3420-3429
Number of pages10
JournalJournal of Chemical Physics
Volume116
Issue number8
DOIs
Publication statusPublished - Feb 22 2002

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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