Abstract
This work presents the first ab initio molecular dynamics study of trivalent lutetium in aqueous solution. The hybrid quantum and molecular mechanics simulation has been carried out on Hartree-Fock level and the results were compared to extended X-ray absorption fine structure and X-ray diffraction data. In addition to the structural characterisation via radial and angular distribution functions, the influence of the ion on the surrounding solvent was further investigated by local-density-corrected three-body distribution functions and frequency calculations. The obtained results for the mean Lu-O bond distance and force constant were in very good agreement with the literature. Furthermore, deeper insight into the dynamics and geometry of the solvation shell and the number of involved solvent molecules was obtained.
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