Quantitative description of interactions between linear organic chromophores

Jean-Christophe Denis, Stefan Schumacher, Ian Galbraith

Research output: Contribution to journalArticle

8 Citations (Scopus)
72 Downloads (Pure)

Abstract

To model intermolecular excitation transfer between organic chromophores in the framework of Forster theory, the interaction matrix element is needed for all relative orientations and separations of chromophores. Simulations of extended multi-chromophoric systems thus require a fast but reliable approximation scheme to calculate these dipole interactions. By means of a comparative study of the dipole approximation with quantum chemistry, we demonstrate that the usual line-dipole theory, while suitable for short molecules, breaks down for longer molecules with inter-molecular separations similar to or smaller than the length of the interacting chromophores; a limit that is typically found in conjugated polymer thin films. As a remedy, we propose an improved way of distributing the sub-dipole moments within a line which provides results in very good agreement with the quantum chemistry, and is still simple enough to be used in large scale simulations. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4768244]

Original languageEnglish
Article number224102
Number of pages8
JournalJournal of Chemical Physics
Volume137
Issue number22
DOIs
Publication statusPublished - 14 Dec 2012

Keywords

  • CONJUGATED MATERIALS
  • MODEL
  • LASERS
  • POLYMERS
  • MONTE-CARLO-SIMULATION
  • MOLECULES
  • PIGMENTS
  • ENERGY-TRANSFER
  • COUPLINGS
  • DYNAMICS

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