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

摘要

A study of the coronene-coronene association using different interaction potentials based on an atom-atom pair potential proposed by Fraga has been performed. The interaction potentials employed differ in the way the electrostatic and/or dispersion contributions are computed. The influence of both contributions on the geometries predicted for the coronene dimer is discussed in order to analyze the effectiveness of the different interaction potentials. The stationary points found in each interaction energy hypersurface are characterized by calculating the Hessian eigenvalues. Results are discussed in the light of those previously reported for the benzene dimer. Stacked-displaced structures are suggested to be the preferred conformations for the coronene-coronene association. (C) 1996 John Wiley & Sons, Inc. [References: 36]