Gas-phase solvation of Cl− with H2O, CH3OH, C2H5OH, i-C3H7OH, n-C3H7OH, and t-C4H9OH

Ion solvation in water clusters

“…Available experimental data on aqueous clusters includes the heats of solvation of the dusters [16,17]. To answer this question we compare our results with the results available from experiments.…”

Ion–water cluster free energy computer simulation using some of most popular ion–water and water–water pair interaction models

“…This renormalized polarization (RPOL) water model treats the polarization of the molecule explicitly using the polarizabilities of the oxygen and hydrogen atoms separately. Grossfield et al used recently developed AMOEBA force field [11] to reproduce the mass spectroscopy results on binding enthalpies for the chloride ion clusters [22,23]. Similar calculations have been carried out with the help of Drude Ion -Fluctuating charge (DI/FQ) model in [9].…”

“…Similar calculations have been carried out with the help of Drude Ion -Fluctuating charge (DI/FQ) model in [9]. The data of these two calculations and the results of Smith and Dang fitting procedure [21] have been compared with the experimental values from Hiraoka et al [22,23] in [11]. Though the parameters of the AMOEBA potential were not fitted to match ion clustering experiment data, using AMOEBA potential leads to the results very similar to the values of Smith and Dang adjusted model calculation.…”

Low-energy impact of X−(H2O)n (X=Cl,I) onto solid surface

“…The equilibrium constants K 1 and K 2 for reactions ͑11͒ and ͑12͒ are given by 51 Note that the equilibrium constants can be used to characterize the quasiequilibrium because ͑1͒ at E col of 5 eV, the total collision energy is distributed statistically among all the degrees of freedom, ͑2͒ at E col of 3 and 1 eV, the energy partitioning is limited dynamically and energetically in the same manner. The equilibrium constants K 1 and K 2 for reactions ͑11͒ and ͑12͒ are given by 51 Note that the equilibrium constants can be used to characterize the quasiequilibrium because ͑1͒ at E col of 5 eV, the total collision energy is distributed statistically among all the degrees of freedom, ͑2͒ at E col of 3 and 1 eV, the energy partitioning is limited dynamically and energetically in the same manner.…”

“…In the present work, we investigated the cluster dissociation and the energy redistribution processes induced by the impact of X Ϫ (H 2 O) n (XϭCl,I) onto a surface of (La 0.7 Ce 0.3 )B 6 (100), because the structures and the binding energies of the cluster anions have been investigated well [51][52][53][54][55][56][57] and are simple enough to study the mechanism of the energy redistribution process. Therefore, it is essential to investigate energy redistribution in a collision system at a collision energy comparable to binding energies of the cluster involved, although no such experimental studies have been made so far because of experimental difficulties.…”