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J Phys Chem B. 2014 Nov 26;118(47):13671-8. doi: 10.1021/jp5093114. Epub 2014 Nov 17.

Comparative proton transfer efficiencies of hydronium and hydroxide in aqueous solution: proton transfer vs Brownian motion.

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Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University , Taegu 702-701, Republic of Korea.


With the help of QM/EFP-MD with modern correlated quantum theories, distinctly different proton transport dynamics for hydronium and hydroxide ions was revealed. The efficiency of proton transfer for hydronium was found to be significantly higher than that for hydroxide, and the difference in efficiency increased as the temperature was lowered. This difference in dynamics suggests that molecular Brownian diffusion may play an important role in hydroxide transport. Our theoretical findings are consistent with recent experimental observations of proton transfer in amorphous solid water.

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