Dynamics of proton recombination with NO3− anion in water clusters

Yifat Miller; R. Benny Gerber

doi:10.1039/B717338P

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Physical Chemistry Chemical Physics

Issue 8, 2008

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Dynamics of proton recombination with NO₃⁻ anion in water clusters

Yifat Miller and R. Benny Gerber

Phys. Chem. Chem. Phys., 2008, 10, 1091-1093

DOI: 10.1039/B717338P
Received 08 Nov 2007, Accepted 10 Dec 2007
First published on the web 10 Jan 2008

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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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Physical Chemistry Chemical Physics

Dynamics of proton recombination with NO₃⁻ anion in water clusters

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