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

Summary form only given. The fluoranthene molecule has a considerable interest in the field of conducting materials due to the properties of its radical cation salts. The geometrical arrangement of the molecules in the crystal plays an important role in determining the properties of the material. A study of the fluoranthene-fluoranthene association using an atom-atom pair potential proposed by S. Fraga/sup 2,3/ has been performed. 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/sup 4/ for /spl pi/-systems. Four stacked-displaced strucures are predicted to be the 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 has been noted.