A recent PCCP cover communication throws light on a recombination of protons and NO3- anion in water clusters. The simulations by R.B. Gerber and Yifat Miller used directly high level ab initio methods (MP2) in the dynamics. The lifetime of the ions is found to be of the order of 1 picosecond. Both H3O + and H5O2+ appear in the course of the process, but the neutralization process always involves H3O+ and not H5O2+.
Wednesday, June 11, 2008