Abstract
The interaction of O+ ion with several (from one to four) water molecules was studied by theab initio (UMP4/4-31G*) and semiempirical (AM1) quantum-chemical methods. It was found that the energy of binding the O+ ion to the first water molecule is appreciably higher than those of binding to the subsequent water molecules. In the complex with a water molecule, whose structure corresponds to that of water oxide, the O+ ion retains high reactivity. The barrier to the transfer of O+ ion to another water molecule is much lower than the barrier to analogous transfer of O atom from the molecule of water oxide, despite the lower dissociation energy of the H2O−O bond. Consideration of subsequent interactions with water molecules leads to an increase in the barrier to the transfer of O+ ion. The doublet and quadruplet excited states of the O++2 H2O system were also studied. In these cases, the formation energies are well described by the ion-dipole model.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 981–988, June, 2000.
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Lyubimova, G.V., Shestakov, A.F. Interaction of O+ ion with water molecules: A quantum-chemical study. Russ Chem Bull 49, 976–983 (2000). https://doi.org/10.1007/BF02494879
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DOI: https://doi.org/10.1007/BF02494879