Dynamics of proton recombination with NO3- anion in water clusters

Yifat Miller, R. Benny Gerber

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


Recombination events of a proton with NO3- at (H 2O)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 H 5O2+; 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.

Original languageEnglish
Pages (from-to)1091-1093
Number of pages3
JournalPhysical Chemistry Chemical Physics
Issue number8
StatePublished - 19 Feb 2008
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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