_tcm18-11426.gif )
High quality research in physical chemistry, chemical physics and biophysical chemistry.
Subscribers
Non-subscribers
- Purchase article PDF [£27 + taxes]
- Purchase article PDF member offer [£5 + taxes]
Free access
Communication
Phys. Chem. Chem. Phys., 2008, 10, 1091 - 1093, DOI: 10.1039/b717338p
Dynamics of proton recombination with NO3- anion in water clusters
Yifat Miller and R. Benny Gerber
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.
RSS feed