Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters

Article Abstract:

The accuracy of a set of density functional methods is evaluated for predicting the binding energies and many-body terms in a set of water clusters. The binding energies obtained from density functional theory (DFT) are compared to accurate pairwise additive energies obtained by using the very accurate-Weizmann-1 level of theory and these results have illustrated the importance of the choice of basis set used in simulation of bulk water and ice.

Clusters (Chemistry), Structure

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Assessment of multicoefficient correlation methods, second-order Moller-Plesset perturbation theory, and density functional theory for [H.sub.3][O.sup.+][([H.sub.2]O).sub.n] (n = 1-5) and O[H.sup.-][([H.sub.2]O).sub.n] (n = 1-4)

Article Abstract:

The performance of many commonly used functionals for predicting accurate energies for a series of hydronium- and hydroxide-containing clusters is assessed. The results have shown that the M06-L functional is very promising for condensed-phase simulations of the transport of hydronium and hydroxide ions in aqueous solution.

Thermal properties, Hydroxides, Oxonium ions

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Improved density functionals for water

Article Abstract:

The accuracy of existing density functional methods for describing the noncovalent interaction energies in small water clusters is investigated by testing 25 density functionals. The new functionals are well suited for use in condensed-phase simulations of water and ice.

Water chemistry, Atomic properties

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