Hydrogen bonding in protonated water clusters: An atoms-in-molecules perspective

Abstract

This article highlights the results of a detailed study of hydrogen bonding in the first and the second solvation shells of Eigen (H3O +) and Zundel (H5O2+) cations solvated by water in a stepwise manner. It is evident from the results that an electron density analysis clearly distinguishes the first and the second solvation shell and helps in quantifying the strength of hydrogen bonding in these clusters.