A STUDY OF CORONENE-CORONENE ASSOCIATION USING ATOM-ATOM PAIR POTENTIALS

A study of the coronene-coronene association using different interacti on potentials based on an atom-atom pair potential proposed by Fraga h as been performed. The interaction potentials employed differ in the w ay the electrostatic and/or dispersion contributions are computed. The influence of both contributions on the geometries predicted for the c oronene dimer is discussed in order to analyze the effectiveness of th e different interaction potentials. The stationary points found in eac h interaction energy hypersurface are characterized by calculating the Hessian eigenvalues. Results are discussed in the light of those prev iously reported for the benzene dimer. Stacked-displaced structures ar e suggested to be the preferred conformations for the coronene-coronen e association. (C) 1996 John Wiley & Sons, Inc.