Theoretical characterization of the gas-phase O3•••HO hydrogen-bonded complex

We report a theoretical study on two gas phase hydrogen-bonded complexes formed between ozone and hydroxyl radical that have relevance to atmospheric chemistry. This study was carried out by using CASSF, CASPT2, QCISD, and CCSD(T) theoretical approaches in conjunction with the 6-311 + G(2df,2p) and aug-cc pVTZ basis sets. Both complexes have a planar structure and differ from each other in the orientation of the electronic density of the unpaired electron associated with the HO radical moiety. Our calculations predict their stabilities to be 0.87 and 0.67 kcal mol-1, respectively.