DFT and G2 calculations on the NO2–H2O molecular complex

A variety of density functional and G2-level calculations suggest that NO2 interacts only weakly with H2O. Using the HF, MP2, G2, and DFT methods, the energy of stable interaction is predicted to be on the order of 0–8 kJ mol−1, depending on the method. This is not much stronger than NO–H2O complexes studied earlier. Unlike NO–H2O, however, only one stationary-point structure was found for NO2–H2O.