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Updated: May 12, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Computational study of the cerium(III) ion in aqueous environment
Oliver M D Lutz1, Thomas S Hofer, Bernhard R Randolf
1Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria.
Abstract:
This work comprises the first quantum chemical simulation study of the Ce3+ ion in aqueous environment. The structural and dynamical properties have been investigated by means of the quantum mechanical charge field (QMCF) molecular dynamics (MD) approach and the results, where applicable, have been compared to experimental data. Besides conventional analytical tools, angular radial distribution functions have been employed to gain deeper insight into the structure of the hydrate. The ion-oxygen stretching motion's wavenumber, further characterising the Ce-O bond, is in excellent agreement with experimental results, same as the structural values obtained from the simulation.
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