A 3D-analysis of cluster formation and dynamics of the X−-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms

Abstract

The specific influence of X⁻ions (X = F,Cl, Br, I) in the solvation process of halide–benzene (X⁻–Bz) ionic heterodimers by Ar atoms is investigated by means of molecular dynamic (MD) simulations. The gradual evolution from cluster rearrangement to solvation dynamics is discussed by considering ensembles of n (n = 1–15 and n = 30) Ar atoms around the X⁻-Bz stable ionic dimers. The potential energy surfaces employed are based on an atom/ion–atom and atom/ion–bond decomposition, which has been developed previously by some of the authors. The outcome of the dynamics is analyzed by employing radial distribution functions (RDF) and tridimensional (3D) probability densities.