We have applied the polarizable water model to molecular dynamics simulations of water microclusters of alkali metal cations and halogen anions. We find that this model, with two adjustable parameters, yields stabilization energies in good agreement with Hartree-Fock calculations and with experimental data. Several new, low energy, less symmetric configurations of the ion-water microclusters are obtained. These are particularly favored by the larger, more polarizable ions.
|Original language||English (US)|
|Number of pages||7|
|Journal||The Journal of Chemical Physics|
|State||Published - Jan 1 1986|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry