The DOI matches its Crossref record.
Structure and Energetics of the Hydronium Hydration Shells
Abstract
Proton solvation and proton mobility are both subjects of great interest in chemistry and biology. Here we have studied the hydration shells of H3O+ at temperatures ranging from 260 to 340 K using the multistate empirical valence-bond methodology (MS-EVB2). We have calculated the radial distribution functions for the protonium and its solvation shells. Furthermore, we have determined the Gibbs energy and the enthalpy for hydrogen bonds donated or accepted by the first two solvation shells, in comparison to bulk water. We find systematic bond-energy differences that appear to agree with a recent IR study on proton hydration. Implications of our results to various proton mobility mechanisms are discussed.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Direction-specific van der Waals attraction between rutile TiO 2 nanocrystals
Zhang, X., He, Y., Sushko, M. L., Liu, J., Luo, L., De Yoreo, J. J., Mao, S. X., Wang, C., & Rosso, K. M. (2017) · Science · doi:10.1126/science.aah6902 · Cited by 122
Pore-Water Morphological Transitions in Polymer Electrolyte of a Fuel Cell
Hwang, G. S., Kaviany, M., Nam, J. H., Kim, M. H., & Son, S. Y. (2009) · Journal of The Electrochemical Society · doi:10.1149/1.3186027 · Cited by 21
Characterization of a high-performance biosorbent for natural gas dehydration
Ghanbari, S., & Niu, C. H. (2018) · Energy & Fuels · doi:10.1021/acs.energyfuels.8b02665 · Cited by 17
Equilibria of lignocellulose biosorbents for gas dehydration
Ghanbari, S., & Niu, C. H. (2019) · Separation and Purification Technology · doi:10.1016/j.seppur.2019.06.006 · Cited by 11
Metadata
- Authors
- Markovitch, O., & Agmon, N.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-03-01
- Volume
- 111
- Issue
- 12
- Pages
- 2253-2256
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2135402124
- Cited by
- 252
- References
- 0
- FWCI
- 10.80
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Structure and Energetics of the Hydronium Hydration Shells. https://app.cochat.ai/papers/10.1021/jp068960g
- The paper
- Markovitch, O., & Agmon, N. (2007). Structure and Energetics of the Hydronium Hydration Shells. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp068960g
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
