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Published on: July 27, 2022
Dynamics of proton recombination with NO3- anion in water clusters
1Department of Physical Chemistry and the Fritz Haber Research Center for Molecular Dynamics, Hebrew University, Jerusalem, 91904, Israel.
Abstract:
Recombination events of a proton with NO3- at (H2O)8 clusters are studied by molecular dynamics, using "on-the-fly" reliable ab initio MP2 potentials. The main findings are: (1) the lifetime of the ions is less than 1.2 picoseconds; (2) the recombination step invariably involves H3O+, not H5O2+; and (3) an essentially unique transition-state structure of H3O+/NO3- for recombination is found in all cases. Proton migration involves both H3O+ and H5O2+ species: Grotthuss and other mechanisms contribute.
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