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A bond-order analysis of the mechanism for hydrated proton mobility in liquid water
Abstract
Bond-order analysis is introduced to facilitate the study of cooperative many-molecule effects on proton mobility in liquid water, as simulated using the multistate empirical valence-bond methodology. We calculate the temperature dependence for proton mobility and the total effective bond orders in the first two solvation shells surrounding the H5O2+ proton-transferring complex. We find that proton-hopping between adjacent water molecules proceeds via this intermediate, but couples to hydrogen-bond dynamics in larger water clusters than previously anticipated. A two-color classification of these hydrogen bonds leads to an extended mechanism for proton mobility.
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Citations
Cited by
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Ball, P. (2008) · Chemical Reviews · doi:10.1021/cr068037a · Cited by 2,177
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Huynh, M. H. V., & Meyer, T. J. (2007) · Chemical Reviews · doi:10.1021/cr0500030 · Cited by 1,659
The “wet mind”: Water and functional neuroimaging
Bihan, D. L. (2007) · Physics in Medicine and Biology · doi:10.1088/0031-9155/52/7/r02 · Cited by 320
Metadata
- Authors
- Lapid, H., Agmon, N., Petersen, M. K., & Voth, G. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-12-14
- Volume
- 122
- Issue
- 1
- Pages
- 14506-14506
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2055036655
- Cited by
- 254
- References
- 0
- FWCI
- 11.67
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lapid, H., Agmon, N., Petersen, M. K., & Voth, G. A. (2005). A bond-order analysis of the mechanism for hydrated proton mobility in liquid water. The Journal of Chemical Physics. https://doi.org/10.1063/1.1814973
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