THEORETICAL DESCRIPTION OF THE FLUORANTHENE-FLUORANTHENE ASSOCIATION USING ATOM-ATOM PAIR POTENTIALS

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