Quantum Dynamical Simulation of the Energy Relaxation Rate of the CN- Ion in Water
Abstract
The energy relaxation rate of a CN - ion in water at 300 K has been calculated using the centroid molecular dynamics (CMD) simulation method. The simulation consisted of 107 water molecules and a single CN - ion. An independently parameterized three site CN - model was employed along with an ab initio potential for the CN - bond coordinate. A flexible water model designed for quantized bulk water simulations was employed for the solvent. The equilibrium simulation results are seen to give a reasonable structure of the CN - ion and its solvation in water. The calculated relaxation behavior is found to be biexponential with a fastest time scale of about 15 ps, which is comparable to the experimentally observed value.
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