Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex

摘要: The structure and dynamics of Cl−(H2O)6 has been studied by ab initio molecular using the Car–Parrinello approach, compared to results quantum chemical calculations, based on both polarizable nonpolarizable empirical potentials, vibrational spectroscopy. electronic methodology (density functional theory with gradient-corrected BLYP exchange-correlation functional) used in shown give good agreement second-order Moller–Plesset for structures energies Cl−(H2O)n, n=1–4, clusters. configurational sampling during 5 ps simulation at 250 K was sufficient demonstrate that chloride anion preferred a location surface cluster which significantly extended minimum energy geometry. predicted force field is simulation, whi...