Theoretical description of the fluoranthene-fluoranthene association using atom-atom pair potentials

The fluoranthene-fluoranthene association has been studied using an atom-atom pair potential proposed by S. Fraga. Two models have been selected to compute the electrostatic interaction: the standard one punctual charge per atom, and a model proposed by Hunter and Sanders for π-systems. Four stacked-displaced structures are predicted to be actual minima of the fluoranthene-fluoranthene interaction energy hypersurface calculated with both models. A strong influence of the electrostatic interactions in the geometry of the minima is noted.