Water dimer isomers: interaction energies and electronic structure

The energetic and electronic structure of various water dimer isomers has been explored through DFT methodology. Six different possible water dimers come in two broad categories, planar and non-planar. In each of the categories, three distinct topologies (i) linear, (ii) ring and (iii) bifurcated, have been obtained. The linear dimer has the highest interaction energy, followed by the ring dimer and then comes the bifurcated dimer. For each of these type, a planar dimer having all six atoms organized in a single plane come very close to, but has a slightly higher energy than the corresponding non-planar counterpart. Bader's atoms in molecules (AIM) theory, reduced density gradient (RDG) method and non-covalent interaction (NCI) analysis reveal that the electron density distribution among the interacting water molecules correlates exactly in the sequence of interaction energies of different isomers of water dimer. Graphical abstractVarious possible water dimer isomers.