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Issue 8, 2008
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Dynamics of proton recombination with NO3 anion in water clusters

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Abstract

Recombination events of a proton with NO3 at (H2O)8clusters 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.

Graphical abstract: Dynamics of proton recombination with NO3− anion in water clusters

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Publication details

The article was received on 08 Nov 2007, accepted on 10 Dec 2007 and first published on 10 Jan 2008


Article type: Communication
DOI: 10.1039/B717338P
Citation: Phys. Chem. Chem. Phys., 2008,10, 1091-1093
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    Dynamics of proton recombination with NO3 anion in water clusters

    Y. Miller and R. B. Gerber, Phys. Chem. Chem. Phys., 2008, 10, 1091
    DOI: 10.1039/B717338P

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