A 3D-analysis of cluster formation and dynamics of the X(-)-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms |
| |
Authors: | Albertí Margarita Huarte-Larrañaga Fermín Aguilar Antonio Lucas José M Pirani Fernando |
| |
Affiliation: | Departament de Química Física and IQTCUB, Universitat de Barcelona, Spain. m.alberti@ub.edu |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|