title: Structural and dynamical properties of the Hg2+ aqua ion: a molecular dynamics study.
abstract: Molecular dynamics simulations of the Hg2+ ion in aqueous solution have been carried out using an effective two-body potential derived from quantum mechanical calculations. A stable heptacoordinated structure of the Hg2+ first hydration shell has been observed and confirmed by extended X-ray absorption fine structure (EXAFS) experimental data. The structural properties of the Hg2+ hydration shells have been investigated using radial and angular distribution functions, while the dynamical behavior has been discussed in terms of reorientational correlation functions, mean residence times of water molecules in the first and second hydration shells, and self-diffusion coefficients. The effect of water-water interactions on the Hg2+ hydration properties has been evaluated using the SPC/E and TIP5P water models.
authors: CASPUR, Consortium for Supercomputing Applications, Via dei Tizii 6b, 00185 Rome, Italy.
authors: Giordano
authors: G
authors: Mancini
authors: Nico
authors: N
authors: Sanna
authors: Vincenzo
authors: V
authors: Barone
authors: Valentina
authors: V
authors: Migliorati
authors: Paola
authors: P
authors: D'Angelo
authors: Giovanni
authors: G
authors: Chillemi
mesh_terms: D003198:Computer Simulation; D008628:Mercury / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics; D013997:Time Factors; D014867:Water / Q000737:chemistry
chemical_list: D012996:Solutions; D014867:Water; D008628:Mercury