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Multistate Empirical Valence Bond Model for Proton Transport in Water
Abstract
A multistate empirical valence bond (MS-EVB) model for describing proton transport in aqueous systems is presented. In this approach the electrostatic interaction of the solvent water molecules with an exchange charge distribution is explicitly included in the off-diagonal elements of the EVB Hamiltonian. The MS-EVB model is parametrized to reproduce geometrical and energetic quantities of selected H 3 O + ·(H 2 O) N clusters. The obtained geometries, formation energies, and energy barriers are in excellent agreement with results from high-level ab initio calculations. It is furthermore applied in a classical molecular dynamics simulation of condensed-phase water with an excess proton in order to estimate the proton-transfer rate.
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Citations
Cited by
Kreuer, K.-D., Paddison, S. J., Spohr, E., & Schuster, M. (2004) · Chemical Reviews · doi:10.1021/cr020715f · Cited by 2,187
The nature of the hydrated excess proton in water
Marx, D., Tuckerman, M. E., Hutter, J., & Parrinello, M. (1999) · Nature · doi:10.1038/17579 · Cited by 1,913
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS
Gao, J., & Truhlar, D. G. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.091301.150114 · Cited by 733
Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies
Yang, Y., Peltier, C. R., Zeng, R., Schimmenti, R., Li, Q., Huang, X., Yan, Z., Potsi, G., Selhorst, R., Lu, X., et al. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00331 · Cited by 544
Metadata
- Authors
- Schmitt, U. W., & Voth, G. A.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-06-29
- Volume
- 102
- Issue
- 29
- Pages
- 5547-5551
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1973565199
- Cited by
- 445
- References
- 0
- FWCI
- 13.25
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schmitt, U. W., & Voth, G. A. (1998). Multistate Empirical Valence Bond Model for Proton Transport in Water. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp9818131
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
