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Publication 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. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp ) Riera, Marc; Goetz, Andreas W; Paesani, Francesco (2017): Data from: The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J0XK8CQP Riera, M.; Goetz, A. W.; Paesani, F. The i-TTM model for ab initio-based ion-water interaction potentials. II. Alkali metal ion-water potential energy functions. Phys. Chem. Chem. Phys., 2016, 18, 30334–30343, https://doi.org/10.1039/C6CP02553F. This package contains an explanatory readme file and the code and the data used to generate "The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions".
Ion hydration Potential energy surface MB-pol Many-body molecular dynamics