Quantum chemical study of the O3-HONO complex

Gas phase hydrogen-bonded isomers of the O3-HONO complex have been investigated by means of 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 most stable isomer (A1) has a non-planar ring structure.