The theoretical studies of interactions of the OH~-(H_2O)_n clusters evolution toward the hydroxide anion hydration

摘要

The studies of evolution of nature of interactions are presented for the OH~-(H_2O)_n (n = 1-4) clusters in the context of the hydroxide anion hydration. The structure, thermodynamics, charge distribution, and interaction energy partitioning are presented for anions in the gas phase and aqueous solution. The many-body contributions to the interaction energies are considered for increasing size of complexes. The smallest clusters that are capable of reproducing the thermodynamics of hydroxide anion hydration were elucidated and the simplified procedure for calculations of hydroxide anion hydration is proposed and tested.