%0 Journal Article
%T High-Level Quantum Chemical Calculations of Ozone-Water Complexes
%A Hossein Roohi
%A E. Ahmadepour
%J Physical Chemistry Research
%D 2013
%I Iranian Chemical Society
%X The structural and energetic characteristics of O3¨CH2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3¨CH2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O   H hydrogen bonding and O   O interaction. The most stable structure is non-hydrogen bonded one with double O   O interactions. The binding energies of the most stable complex corrected with BSSE and ZPE range from -5.99 to -12.20 kJ/mol at CCSD(T)/AUG-cc-pVTZ, QCISD(T)/AUG-cc-pVTZ and MP4(SDTQ)/AUG-cc-pVTZ high levels of theory. The equilibrium distance between centers of monomers (O3   OH2) in the most stable complex at the CCSD(T)/AUG-cc-pVDZ and CCSD(T)/AUG-cc-pVTZ levels is 2.9451 and 2.9448  , respectively, in good agreement with the experimental value of 2.957  . The AIM calculations predict that the O   O and O   H interactions in O3¨CH2O complexes are electrostatic in nature.
%K O3-H2O complexes
%K Quantum chemical calculations
%K Non-hydrogen bonded interaction
%U http://www.physchemres.org/?_action=articleInfo&article=2482&vol=115