Diatomics-in-molecules potentials incorporating ab initio data:: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters

Applications of combined diatomics-in-molecules/ab initio approaches to Ne-n(+), Ar-n*, ArnCl2, and ArnNO clusters are discussed. Simple perturbative models within these procedures are suggested to interpret the predicted cluster structures, obtained using a basin-hopping global optimization algorithm. The topological peculiarities of the Ar-NO potential are analyzed in terms of the perturbation of the Ar-N and Ar-O interactions within the complex. The correlation between the solvation of a chromophore species in the cluster and the relative strength of the solvent-solvent and chromophore-solvent interactions is also analyzed. (C) 2002 Elsevier Science B.V. All rights reserved.