Atom-bond pairwise additive representation for cation-benzene potential energy surfaces: An ab initio validation study

The investigation focuses on the formulation of semiempirical method, to predict and represent inter-molecular interaction in [M.sup.+]- benzene systems, and on a critical analysis of its results, conducted by performing extensive ab initio calculations at defined geometries of the systems. The agreement between potential energy scans semiempirically obtained and ab initio results is good for all the investigated geometries, thus showing that the adopted representation is in general able to reproduce all the main features of the potential energy surface for these systems.