Thulium(III) and ytterbium(III) in aqueous solution ab initio quantum mechanical charge field molecular dynamics studies

Hydration properties of trivalent thulium and ytterbium ions in aqueous solution are investigated via quantum mechanical charge field molecular dynamics (QMCF-MD) simulations. The QMCF-MD formalism is a special type of QM/MM simulation, where the chemically most relevant part of the system – in this case the ion with its first and second hydration shells – is treated by quantum mechanics. The mean ion O distances and the average coordination numbers of the first hydration shells are compared with experimental EXAFS data. Mean ligand residence times, vibrational frequencies and force constants were evaluated to characterise the dynamics of the systems.