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Journal of Physical Chemistry, Vol.99, No.36, 13303-13306, 1995
Quantum Simulation of Aqueous Ionic Clusters
Classical and quantum (Path Integral Monte Carlo) simulations are performed at several temperatures (i.e., 100, 200, and 300 K) on the ionic clusters Cl-(H2O)(n), n 1-6 to determine the importance of quantum effects on nuclear motion. The polarizable water and ion-water potential models are used to describe water-water and ion-water interactions. Comparison of classical and quantum binding enthalpies. indicate that the quantum effect is significant at lower temperature (i.e., at 100 K); the difference can amount up to 20% of the total energy. The calculated quantum radial distribution functions, due to delocalization of quantum nuclei, are less structured and slightly shifted outward compared to the corresponding classical description.
Keywords:WATER CLUSTERS;ELECTRON