Abstract
Abstract The interaction of PO 4 3− with water has been investigated by ab initio calculations. Geometry optimizations of the orthophosphate anion complex with one or two water molecules (PO 4 3−/H 2O) show that the most stable conformations have C 2v symmetry and symmetrical hydrogen bonds as part of one or two six-membered rings. Intermolecular potential functions and an intramolecular force field were derived from ab initio calculated energies. They were used in molecular dynamics simulations of aqueous solutions of K 3PO 4, K 2HPO 4 and KH 2PO 4. The simulations were performed in the NVT ensemble with systems consisting of one anion and about 500 water molecules. The main results of the simulations are a pronounced first hydration shell consisting of about 16 water molecules for orthophosphate and about 20 water molecules for mono- and dihydrogenphosphate and a partially ordered second hydration shell. The results are in good agreement with recent experimental data.
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