Molecular dynamics simulation of trivalent europium in aqueous solution: A study on the hydration shell structure

As a prelude to a spectroscopic investigation of doped wet gels, we have made molecular dynamics simulations of a very dilute EuCl3 solution. The symmetry properties of the first hydration shell of Eu3+ have been determined. The 8 water molecules of this shell are roughly arranged according to the square antiprism D-4d pseudo-symmetry. Though the arrangement of oxygens is little distorted from regular positions, the orientation of the water molecules themselves is found to be not so well organized at room temperature. (C) 1996 American Institute of Physics.