title: The gas-phase hydrogen-bonded complex between ozone and hydroperoxyl radical. A theoretical study.
abstract: We report a theoretical study on the gas-phase hydrogen-bonded complexes formed between ozone and hydroperoxyl radical, which are of interest in atmospheric chemistry. We have employed CASSCF, CASPT2, QCISD, and CCSD(T) theoretical approaches employing 6-311+G(2df,2p) and aug-cc-pVTZ basis sets, and we have found three complexes whose stabilities are computed to be 2.02, 1.19, and 1.34 kcal/mol, respectively, at 0 K. In addition, we have also found three transition states connecting these complexes that lie below the energy of the separate reactants. To help for possible experimental identification of these hydrogen-bonded complexes, we report also the computed harmonic vibrational frequencies along with the frequency shifts of the complexes, relative to the monomers, and the computed rotational constants.
authors.affiliation: Theoretical and Computational Chemistry Group, Departament de Química Orgànica Biologica, Institut d'Investigacions Químiques i Ambientals de Barcelona, IIQAB - CSIC, c/ Jordi Girona 18, E-08034 Barcelona, Spain.
authors.forename: Alex
authors.initials: A
authors.lastname: Mansergas
authors.forename: Josep M
authors.initials: JM
authors.lastname: Anglada
mesh_terms: D001272:Atmosphere / Q000737:chemistry; D005740:Gases / Q000737:chemistry; D006860:Hydrogen Bonding; D008956:Models, Chemical; D010126:Ozone / Q000737:chemistry*; D010545:Peroxides / Q000737:chemistry*
chemical_list: D005740:Gases; D010545:Peroxides; C049375:perhydroxyl radical; D010126:Ozone