Dataset / Data from: The i-TTM model for ab initio-based ion–water interaction potentials. II. …

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Title: Data from: The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions
Date Created and/or Issued: Time period of project: 2014-01-01 to 2016-09-01
Contributing Institution: UC San Diego, Research Data Curation Program
Collection: Center for Aerosol Impacts on Chemistry of the Environment (CAICE)
Rights Information: Under copyright
Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" or any license applied to this work requires written permission of the copyright holder(s). Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.
Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.
Rights Holder and Contact: UC Regents
Description: 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".
Type: Dataset
Subject: Ion hydration
Potential energy surface
MB-pol
Many-body molecular dynamics

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