期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 104, 期 27, 页码 11167-11172出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0701699104
关键词
hydrogen bonding; ions; orientational dynamics
Water molecule rotational dynamics within a chloride anion's first hydration shell are investigated through simulations. In contrast to recent suggestions that the ion's hydration shell is rigid during a water's reorientation, we find a labile hydration sphere, consistent with previous assessments of chloride as a weak structure breaker. The nondiffusive reorientation mechanism found involves a hydrogen-bond partner switch with a large amplitude angular jump and the water's departure from the anion's shell. An analytic extended jump model accounts for the simulation results, as well as available NMR and ultrafast spectroscopic data, and resolves the discrepancy between them.
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