Vibronic coupling in the ground and excited states of oligoacene cations

J Phys Chem B. 2006 Sep 28;110(38):18904-11. doi: 10.1021/jp057462p.

Abstract

The vibrational coupling in the ground and excited states of positively charged naphthalene, anthracene, tetracene, and pentacene molecules is studied on the basis of a joint experimental and theoretical study of ionization spectra using high-resolution gas-phase photoelectron spectroscopy and first-principles correlated quantum-mechanical calculations. Our theoretical and experimental results reveal that, while the main contribution to relaxation energy in the ground state of oligoacene systems comes from high-energy vibrations, the excited-state relaxation energies show a significant redistribution toward lower-frequency vibrations. A direct correlation is found between the nature of the vibronic interaction and the pattern of the electronic state structure.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Anthracenes / chemistry
  • Electrons
  • Naphthacenes / chemistry
  • Naphthalenes / chemistry
  • Polycyclic Aromatic Hydrocarbons / chemistry*
  • Spectrum Analysis
  • Vibration

Substances

  • Anthracenes
  • Naphthacenes
  • Naphthalenes
  • Polycyclic Aromatic Hydrocarbons
  • naphthalene
  • anthracene
  • naphthacene