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.
|Number of pages||5|
|Journal||Chemical Physics Letters|
|Early online date||16 Oct 2009|
|Publication status||Published - Nov 2009|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)