Hydration of Y3+ ion:: A Car-Parrinello molecular dynamics study -: art. no. 024510

The solvation shell structure of Y3+ and the dynamics of the hydrated ion in an aqueous solution of 0.8M YCl3 are studied in two conditions with and without an excess proton by using first principles molecular dynamics method. We find that the first solvation shell around Y3+ contains eight water molecules forming a square antiprism as expected from x-ray absorption near edge structure in both the conditions we examined. A detailed analysis relying upon localized orbitals reveals that the complexation of water molecules with yttrium cation leads to a substantial amount of charge redistribution particularly on the oxygen atoms, giving rise to the chemical shifts of similar to-20 ppm in O-17 nuclear magnetic resonance relative to the computed nuclear shieldings of the bulk water. (C) 2005 American Institute of Physics.