Issue 44, 2016

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

Abstract

A new set of i-TTM potential energy functions describing the interactions between alkali metal ions and water molecules is reported. Following our previous study on halide ion–water interactions [J. Phys. Chem. B, 2016, 120, 1822], the new i-TTM potentials are derived from fits to CCSD(T) reference energies and, by construction, are compatible with the MB-pol many-body potential, which has been shown to accurately predict the properties of water from the gas to the condensed phase. Within the i-TTM formalism, two-body repulsion, electrostatic, and dispersion energies are treated explicitly, while many-body effects are represented by classical induction. The accuracy of the new i-TTM potentials is assessed through extensive comparisons with results obtained from different ab initio methods, including CCSD(T), CCSD(T)-F12b, DF-MP2, and several DFT models, as well as from polarizable force fields for M+(H2O)n clusters with M+ = Li+, Na+, K+, Rb+, and Cs+, and n = 1–4.

Graphical abstract: The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

Supplementary files

Article information

Article type
Paper
Submitted
17 Apr 2016
Accepted
22 Aug 2016
First published
22 Aug 2016

Phys. Chem. Chem. Phys., 2016,18, 30334-30343

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

M. Riera, A. W. Götz and F. Paesani, Phys. Chem. Chem. Phys., 2016, 18, 30334 DOI: 10.1039/C6CP02553F

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