Quantum chemical study of the O3–HONO complex

Gas phase hydrogen-bonded isomers of the O3–HONO complex have been investigated by means of DFT(B3LYP), MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the 6-311++G(2d,2p), 6-311++G(df,pd), AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Ten isomers were found for the O3–HONO complex. The O⋯H and O⋯O interactions are predicted that participate in the formation of non-planar ring structure of the most stable isomer. The AIM calculations reveal that the O⋯H interaction in the most stable complex is stronger than others. In addition, both O⋯H and O⋯O interactions in O3–HONO complexes are electrostatic in nature.