MICROSTRUCTURE OF MOLECULAR CLUSTERS OF OH-(H2O)(N) - COMPUTER-SIMULATION

Molecular complexes of OH-(H2O)(n) in water vapor were simulated by th e Monte Carlo method in grand canonical ensemble. Molecular interactio ns were described by the five-center Rahman and Stillinger ST2 potenti al. A refined model of ion-molecular interactions involving many-parti cle components was developed. The interaction potential was restored b y the experimental data for the free energy of the cluster formation. Experimental values of the thermodynamic potential of the clusters at n = 1,..., 5 were restored with an accuracy of about 0.1 k(B)T. Correl ation functions and local density of the hydration shell were calculat ed. It was shown that many-particle interactions significantly affect the cluster microstructure.