Dynamics of proton recombination with NO3- anion in water clusters.
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.
Miller
Yifat
Y
Department of Physical Chemistry and the Fritz Haber Research Center for Molecular Dynamics, Hebrew University, Jerusalem, 91904, Israel.
Gerber
R Benny
RB
D000838:Anions / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D009566:Nitrates / Q000737:chemistry*; D011522:Protons; D013997:Time Factors; D014867:Water / Q000737:chemistry*
D000838:Anions; D009566:Nitrates; D011522:Protons; D014867:Water