Structural and dynamical properties of Bi3+ in water

A molecular dynamics simulation employing three-body corrected pair potentials to describe the ion-water interaction has been performed to investigate the structural and dynamical properties of Bi(III) in dilute aqueous solution. A first shell hydration complex forming a tri-capped trigonal prism was observed. The second shell consists in average of 21 water molecules, the mean ligand residence time of the second shell was evaluated as 8.5 ps.