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

Chaussedent, S.; Monteil, A.
October 1996
Journal of Chemical Physics;10/15/1996, Vol. 105 Issue 15, p6532
Academic Journal
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 D4d 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. ©1996 American Institute of Physics.


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