Ring currents in azulene

Anthony Paxton, Tchavdar Todorov, A.M. Elena

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)
214 Downloads (Pure)

Abstract

We propose a self consistent polarisable ion tight binding theory for the study of push-pull processes in aromatic molecules. We find that the method quantitatively reproduces ab initio calculations of dipole moments and polarisability. We apply the scheme in a simulation which solves the time dependent Schroedinger equation to follow the relaxation of azulene from the second excited to the ground states. We observe rather spectacular oscillating ring currents which we explain in terms of interference between the HOMO and LUMO states.
Original languageEnglish
Pages (from-to)154-158
Number of pages5
JournalChemical Physics Letters
Volume483
Issue number1-3
Early online date16 Oct 2009
DOIs
Publication statusPublished - Nov 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • General Physics and Astronomy

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