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On the Quantum Nature of the Shared Proton in Hydrogen Bonds
Abstract
The relative influence of thermal and quantum fluctuations on the proton transfer properties of the charged water complexes H 5 O 2 + and H 3 O 2 − was investigated with the use of ab initio techniques. These small systems can be considered as prototypical representatives of strong and intermediate-strength hydrogen bonds. The shared proton in the strongly hydrogen bonded H 5 O 2 + behaved in an essentially classical manner, whereas in the H 3 O 2 − low-barrier hydrogen bond, quantum zero-point motion played a crucial role even at room temperature. This behavior can be traced back to a small difference in the oxygen-oxygen separation and hence to the strength of the hydrogen bond.
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Cites
Barnett, R. N., & Landman, U. (1993) · Physical Review B · doi:10.1103/physrevb.48.2081 · Cited by 629
Statistical Mechanics: A Set of Lectures
Feynman, R. P., & Lebowitz, J. L. (1973) · Physics Today · doi:10.1063/1.3128279 · Cited by 423
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Kreuer, K.-D., Paddison, S. J., Spohr, E., & Schuster, M. (2004) · Chemical Reviews · doi:10.1021/cr020715f · Cited by 2,187
Bose, S., Kuila, T., Nguyen, T. X. H., Kim, N. H., Lau, K.-T., & Lee, J. H. (2011) · Progress in Polymer Science · doi:10.1016/j.progpolymsci.2011.01.003 · Cited by 934
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
Self-citationThe mechanism of proton conduction in phosphoric acid
Vilčiauskas, L., Tuckerman, M. E., Bester, G., Paddison, S. J., & Kreuer, K.-D. (2012) · Nature Chemistry · doi:10.1038/nchem.1329 · Cited by 586
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Metadata
- Authors
- Tuckerman, M. E., Marx, D., Klein, M. L., & Parrinello, M.
- Venue
- Science
- Published
- 1997-02-07
- Volume
- 275
- Issue
- 5301
- Pages
- 817-820
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W1991163614
- Cited by
- 744
- References
- 2
- FWCI
- 26.07
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tuckerman, M. E., Marx, D., Klein, M. L., & Parrinello, M. (1997). On the Quantum Nature of the Shared Proton in Hydrogen Bonds. Science. https://doi.org/10.1126/science.275.5301.817
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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.
