Methane activation by chromium oxide cations in the gas phase: A theoretical study

  title={Methane activation by chromium oxide cations in the gas phase: A theoretical study},
  author={Ivan Rivalta and Nino Russo and Emilia Sicilia},
  journal={Journal of computational chemistry},
  volume={27 2},
Density Functional Theory, in its B3LYP formulation, was used to explore quantitative details of the potential energy hypersurfaces for the C-H bond activation reaction of methane by chromium dioxide cation. Both doublet ground and quartet excited states of the cation were considered, and all the minima and transition states localized along the paths leading to the formation of the experimentally observed products were characterized. All the calculated paths involve spin inversions that… CONTINUE READING
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