high-level quantum chemical calculations of ozone-water complexes

the structural and energetic characteristics of o3–h2o 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–h2o 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 å, respectively, in good agreement with the experimental value of 2.957 å. the aim calculations predict that the o∙∙∙o and o∙∙∙h interactions in o3–h2o complexes are electrostatic in nature.