期刊
PHYSICAL REVIEW LETTERS
卷 99, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.99.145901
关键词
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A theory based on population correlation functions is introduced for connecting solvation topologies and microscopic mechanisms to transport kinetics of charge defects in hydrogen-bonded networks. The theory is tested on the hydrated proton by extracting a comprehensive set of relaxation times, lifetimes, and rates from ab initio molecular dynamics simulations and comparing to recent femtosecond experiments. When applied to the controversial case of the hydrated hydroxide ion, the theory predicts that only one out of three proposed transport models is consistent with known experimental data.
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