Hydration structure of Ti(III) and Cr(III): Monte Carlo simulation including three-body corrections

Abstract

Classical Monte Carlo simulations were performed to investigate the solvation structures of Ti(III) and Cr(III) ions in water with only ion-water pair interaction potential and by including three-body correction terms. The hydration structures were evaluated in terms of radial distribution functions, coordination numbers and angular distributions. The structural parameters obtained by including three-body correction terms are in good agreement with experimental values proving that many-body effects play a crucial role in the description of the hydration structure of highly charged ions.

KEY WORDS: Monte Carlo simulations, Hydration structures of Ti(III) and Cr(III) ions, Threebody corrections

Bull. Chem. Soc. Ethiop. 2003, 17(2), 199-210.