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The Rattling and Rotation Behaviours of the Hydrated Excess Proton in Water

preprint
submitted on 23.05.2019 and posted on 28.05.2019 by Shuping Bi

The rattling and rotation behaviours of the hydrated excess proton (H+) in water are investigated using the density functional theory–quantum chemical cluster model (DFT-CM) method. The rattling pathways for the target proton *H+ between two adjacent O atoms in the form of Zundel configurations with symmetrical solvation environments are obtained. The zero-point contribution reduces the reaction energy barrier and enables the rattling to occur spontaneously at room temperature. The rotational behaviour of *H+ in the form of *H+·H2O* is found. Upon *H+·H2O* rotation, *H+ changes its position accompanied by concerted displacement of surrounding solvent water molecules and the breaking and formation of hydrogen bonds. The “*H+·H2O* rotating migration mechanism” is proposed for the proton transfer mechanism in water — the same *H+ migrates via *H+·H2O* rotation through void in solvent water, rather than different protons hopping along water hydrogen bond chains as known as the Grotthuss mechanism.

History

Email Address of Submitting Author

bisp@nju.edu.cn

Institution

Nanjing University

Country

China

ORCID For Submitting Author

0000-0003-4437-7769

Declaration of Conflict of Interest

no conflict interest

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