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Structures and energetics of monovalent ion–water microclusters
Journal article   Peer reviewed

Structures and energetics of monovalent ion–water microclusters

Shen‐Shu Sung and Peter C Jordan
The Journal of chemical physics, Vol.85(7), pp.4045-4051
10/1986

Abstract

Self consistent field methods Chemical elements Water model Molecular Dynamics
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.

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