Computational study of the cerium(III) ion in aqueous environment

This work comprises the first quantum chemical simulation study of the Ce(3+) 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.