Hydration of trivalent lanthanum revisited - An ab initio QMCF-MD approach

Oliver M D Lutz; Thomas S Hofer; Bernhard R Randolf; Bernd M Rode

doi:10.1016/j.cplett.2012.03.065

Hydration of trivalent lanthanum revisited - An ab initio QMCF-MD approach

Chem Phys Lett. 2012 May 21;536(4):50-54. doi: 10.1016/j.cplett.2012.03.065.

Authors

Oliver M D Lutz¹, Thomas S Hofer, Bernhard R Randolf, Bernd M Rode

Affiliation

¹ Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.

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.