A theoretical study of the interaction of N2 with water molecules. (H2O)n:N2, n=1–8.

Abstract

A b initio molecular orbital calculations including correlation energy have been carried out on the interaction of a single H2O molecule with N2. The potential energy surface for H2O:N2 is found to have a minimum corresponding to a HOH ⋅⋅⋅ N2 structure with a weak (<2 kcal mol−1) hydrogen bond. A second, less stable, configuration corresponding to a H2O ⋅⋅⋅ N2 structure with N2 bonded side on to the oxygen of H2O was found to be either a minimum or a saddle point in the potential energy surface depending on the level of calculation. The minimal STO-3G basis set was used to investigate the interaction of up to eight H2O molecules with N2. Two types of clusters, one containing only HOH ⋅⋅⋅ N2 interactions and the other containing both HOH ⋅⋅⋅N2 and H2O ⋅⋅⋅ N2 interactions, were investigated for [N2:(H2O)n, n=2–8].