화학공학소재연구정보센터
Chemical Physics Letters, Vol.483, No.1-3, 154-158, 2009
Ring currents in azulene
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 Schrodinger 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. (C) 2009 Elsevier B. V. All rights reserved.