Journal
CHEMICAL PHYSICS
Volume 327, Issue 1, Pages 31-42Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2006.03.045
Keywords
QM/MM MD simulation; hydrated La(III); solution dynamics
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Ab initio QM/MM MD simulations have allowed to clarify some of the ambiguities arising from various studies on the hydrated La(III) ion. Both nine- and ten-coordinated hydrates co-exist and interchange in a dissociative process on the nano- or even subnano-second scale, and thus much faster than any other trivalent main group or transition metal ions. The weak ion-ligand bond (53 N/m) supplies a reasonable explanation for it. The simulation results for La(III) are also compared to those for the isoelectronic ions Cs(I) and Ba(II) obtained by the same ab initio MD procedure, leading to conclusions on the influence of central ion charge on structural and dynamic properties of hydrate complexes. (C) 2006 Elsevier B.V. All rights reserved.
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