Dynamics of proton recombination with NO3− anion in water clusters

Publisher Website
Google Scholar
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.

This publication has 27 references indexed in Scilit: