Data from: The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions
Readme
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Scope And Content | A readme file (.txt) explaining technical details of the calculations and how to execute the code as well as contact information for the authors. |
Code
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Scope And Content | The code folder contains all executable code. |
Data
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Scope And Content | The data folder contains the configurations that were used to obtain the main figures, and the fitted paramters. Running energy calculations on them will give you the same results as in the paper. |
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- Cite This Work
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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
- Description
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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.
- Scope And Content
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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".
- Creation Date
- Time period of project: 2014-01-01 to 2016-09-01
- Date Issued
- 2017
- Creator
- Authors
- Principal Investigator
- Technical Details
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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.
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- Related Resources
- 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
- Alternate project file location: https://doi.org/10.4246/caice-mriera_fpaesani_pccp2016_20170512_mriera_fpaesani_pccp2016md56f93a1b9334071e364ea7ed2ae0844b9.zip
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- License
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Creative Commons Attribution 4.0 International Public License
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- UC Regents
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Under copyright (US)
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.
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.
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Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp )
- Last Modified
2023-05-22