Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water

QMCF-MD simulations of phosphate, sulphate and perchlorate ions in aqueous solution were performed to study the anions' librational and vibrational motions. The obtained normal modes of the tetrahedral anions are in good agreement with experimental data. The simulations also give a detailed insight into the dynamics of the these three anions in aqueous solution, in particular into ligand exchange processes and spatial distribution of water hydrogen atoms binding to the anions' oxygens. (C) 2008 Elsevier B.V. All rights reserved.