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Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: a first-principles molecular dynamics study.
- Source :
-
Physical review letters [Phys Rev Lett] 2009 Dec 04; Vol. 103 (23), pp. 238302. Date of Electronic Publication: 2009 Nov 30. - Publication Year :
- 2009
-
Abstract
- First-principles molecular dynamics calculations performed in a fully converged basis set are used to reveal new details about the mechanism of the anomalous proton-transport process in water, a fundamental question dating back over 200 years. By separating actual structural diffusion from simple rattling events, wherein a proton shuttles forth and back in a hydrogen bond, it is found that the former are driven by a concerted mechanism in which hydronium begins to accept a hydrogen bond from a donor water molecule while the proton-receiving water molecule simultaneously loses one of its acceptor hydrogen bonds. The kinetics of the process are found to be in good agreement with recent experiments.
Details
- Language :
- English
- ISSN :
- 1079-7114
- Volume :
- 103
- Issue :
- 23
- Database :
- MEDLINE
- Journal :
- Physical review letters
- Publication Type :
- Academic Journal
- Accession number :
- 20366181
- Full Text :
- https://doi.org/10.1103/PhysRevLett.103.238302