Many-body effects in molecular dynamics simulations of Na+(H20), and Cl-(H20), clusters
نویسندگان
چکیده
Many-body effects were examined in a series of molecular dynamics computer simulations on the ionic aqueous clusters Na+ (H,O), (n = 4,5,6,14) and Cl(H,O), (n = 4,5,6,7,8,14). Two potential models were used in the simulations. In one model (TIP4P) the potential was pairwise additive, while in the second model (SPCE/POL) the many body effects were explicitly included through a self-consistent polarization routine. The two models produce equilibrium structures which are significantly different in energy and geometry. The SPCE/POL model consistently predicts energetically more stable products. In addition, for the anion cluster systems the SPCE/POL model places the Cl on the surface of the water cluster.
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