A molecular dynamics simulation method for the first hydration shell exchange kinetics is described and is illustrated for Na + in water. The exchange process is found to have a complex character. A calculated small transmission coefficient, κ ≈ 0.21, indicates that transition-state theory seriously overestimates the rate. Grote−Hynes theory is unsuccessful in accounting for the κ value. This is traced to trajectory mechanistic aspects for which the theory's assumptions break down. Inclusion of anharmonicity via the theory of Voth provides an improved estimate.
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Rey et al. (1996) studied this question.
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