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

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.

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".

• Time period of project: 2014-01-01 to 2016-09-01

• 2017

• Riera, Marc

• Goetz, Andreas W.
• Paesani, Francesco
• Riera, Marc

• Paesani, Francesco

All the MOLPRO and GAUSSIAN calculations were run using MOLPRO 2015.1 and GAUSSIAN 09. If you want to reproduce those calculations, please refer to the MOLPRO and GAUSSIAN user manuals, and use the same basis sets used in our manuscript. All these basis sets are available by default in both programs. For the MOLPRO calculations, please refer to the SI of the manuscript to follow the two-point extrapolation to the complete basis set.

• Ion hydration
• Many-body molecular dynamics
• MB-pol
• Potential energy surface

• data

Doi: https://doi.org/10.6075/J0XK8CQP

Primary associated publication

• 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

Other version

• Alternate project file location: https://doi.org/10.4246/caice-mriera_fpaesani_pccp2016_20170512_mriera_fpaesani_pccp2016md56f93a1b9334071e364ea7ed2ae0844b9.zip

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2023-05-22