title: Hydration of Y3+ ion: a Car-Parrinello molecular dynamics study.
abstract: The solvation shell structure of Y3+ and the dynamics of the hydrated ion in an aqueous solution of 0.8 M 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 approximately -20 ppm in 17O nuclear magnetic resonance relative to the computed nuclear shieldings of the bulk water.
authors.affiliation: Department of Materials Science, Japan Atomic Energy Research Institute (JAERI), Tokai-mura, Naka-gun, Ibaraki 319-1195, Japan.
authors.forename: Takashi
authors.initials: T
authors.lastname: Ikeda
authors.forename: Masaru
authors.initials: M
authors.lastname: Hirata
authors.forename: Takaumi
authors.initials: T
authors.lastname: Kimura