Vibronic coupling in the ground and excited states of oligoacene cations

Roel S. Sánchez-Carrera, Veaceslav Coropceanu*, Demetrio A. Da Silva Filho, Rainer Friedlein, Wojciech Osikowicz, Richard Murdey, Christian Suess, William R. Salaneck, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

134 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)18904-18911
Number of pages8
JournalJournal of Physical Chemistry B
Volume110
Issue number38
DOIs
StatePublished - Sep 28 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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