STRUCTURE OF Co(III) AND Fe(III) TRANSITION METAL IONS IN AQUEOUS SOLUTION

Abstract

The hydration structures of Co(III) and Fe(III) ions have been investigated by Metropolis Monte Carlo (MC) simulations using only ion-water pair interaction potentials and by including up to 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 these highly charged ions.

KEY WORDS: Metropolis Monte Carlo simulation, Hydration structure, Fe(III) and Co(III) ions, Three-body corrections


Bull. Chem. Soc. Ethiop. 2006, 20(1), 121-131.