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Publication

Title:Ring currents in azulene
Authors:AT Paxton, TN Todorov, AM Elena, 2009
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 Schrödinger 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.
ICHEC Project:Time Dependent Tight Binding+U: Applications to Fluorescent Molecules
Publication:Chemical Physics Letters, Volume 483, Issues 1–3, 24 November 2009, Pages 154–158
URL: http://dx.doi.org/10.1016/j.cplett.2009.10.041
Status: Published

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