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

  • Ahmed M. Mohammed Department of Chemistry, Addis Ababa University, P.O. Box. 1176, Addis Ababa, Ethiopia
Keywords: Monte Carlo simulations, Hydration structures of Ti(III) and Cr(III) ions, Threebody 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.

 

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