Journal of Chemical Physics, Vol.105, No.15, 6532-6537, 1996
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.
Keywords:LANTHANIDE IONS LN(3+);X-RAY-DIFFRACTION;RARE-EARTH IONS;CHLORIDE SOLUTIONS;COORDINATION HYDRATION;PERCHLORATE SOLUTIONS;WATER;LUMINESCENCE;SILICA;GLASS