title: Hydration of trivalent lanthanum revisited - Anab initioQMCF-MD approach.
abstract: The previously investigated La3+-hydrate has been re-evaluated by means of the quantum mechanical charge field (QMCF) molecular dynamics (MD) approach. Improved description of the hydration characteristics has been realised by including the full second hydration shell into the quantum mechanically treated region and by introducing the influence of the surrounding bulk via an electrostatic embedding technique. Analytical tools such as the ligand angular radial distribution analysis have been employed to gain deeper insight into the structural features of the hydrate. La3+simultaneously forms nona- and decahydrates with capped trigonal and quadratic prismatic structure, besides small amounts of an octahydrate.
authors.affiliation: Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
authors.forename: Oliver M D
authors.initials: OM
authors.lastname: Lutz
authors.forename: Thomas S
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authors.lastname: Hofer
authors.forename: Bernhard R
authors.initials: BR
authors.lastname: Randolf
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Rode
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