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

Applications of combined diatomics-in-molecules/ab initio approaches to Nen+, Arn∗, 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.