Hydration energies of Thallium(I) halides—a novel simulation methodology

A simple simulation methodology to estimate the hydration energies and surface potentials of thallium halides is proposed, incorporating random distribution of molecules, nearest neighbor distances and hydration numbers. The extent of dehydration during each step and the corresponding variation in the hydration numbers are evaluated, assuming the validity of hard spheres. The correlation of the computed hydration energies with molecular sizes, lattice energies, crystal structures and feasibility of complexation reactions is discussed. q 2005 Elsevier B.V. All rights reserved