Complexity Because of the Number of Components in the Chemical System
In the past rare gases provided the testing ground for theories and simulations on the liquid state; today liquid water has assumed that role. The added complexity in the intermolecular interactions and the importanc of water as a solvent are two of the reasons for this shift. Pioneering studies in this direction have been presented by Baker, et al.(144) where Monte Carlo simulations based on empirical water-water potentials were considered. In the following we shall be mainly concerned with quantum-mechanically derived potentials.
KeywordsWater Molecule Interaction Energy Radial Distribution Function Hydration Shell Solvation Shell
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