期刊
PHYSICAL REVIEW LETTERS
卷 103, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.238302
关键词
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资金
- NSF [CHE-0704036]
- Barry M. Goldwater Program
- UNCW startup funds
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.
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