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The Gas-Phase Hydrogen-Bonded Complex between Ozone and Hydroperoxyl Radical. A Theoretical Study.

AuthorsMansergas, Alex; Anglada Rull, Josep M.
Atmospherical chemistry
Hidroperoxil radical
Theorical chemistry
Gas-phase chemistry
Issue Date1-Dec-2007
PublisherAmerican Chemical Society
CitationThe Journal of Physycal Chemistry A, 111(5): 976-981 (2007)
AbstractWe 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.
Description6 pages, 3 figures.-- PMID: 17266240 [PubMed].
Supporting information (tables S1-S7, 9 pages) available at: http://pubs.acs.org/doi/suppl/10.1021/jp066211t/suppl_file/jp066211tsi20060922_070539.pdf
Publisher version (URL)http://dx.doi.org/10.1021/jp066211t
Appears in Collections:(IQAC) Artículos
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