Mechanism of the oxidation reaction of Cu with N2O via nonadiabatic electron transfer

Eugene S. Kryachko, Oksana Tishchenko, Minh Tho Nguyen

Research output: Contribution to journalConference article

12 Scopus citations

Abstract

We treat the present work as an attempt to elucidate the mechanism of the oxidation reaction of the Cu atom by nitrous oxide based on our recent work (Kryachko, E. S.; Vinckier, C.; Nguyen, M.T. J Chem Phys 2001, 114, 7911) on the electron attachment to this molecule. We suggest that the title reaction in its Arrhenius regime occurs via the nonadiabatic electron transfer from Cu to the oxygen atom at the crossing of the potential energy surfaces Cu(4s 2S1/2) + N2O(X 1Σ+) and Cu+ + N2O-, where the latter is linked to the complex N2O- originated from the higher-energy T-shape N2O molecule and discovered in the aforementioned work. The calculations performed in the present work using a variety of quantum chemical methods support the proposed model. We also show the existence of other reaction pathways of the title reaction that, we believe, contribute to its non-Arrhenius behavior observed experimentally at T < 1190 K.

Original languageEnglish (US)
Pages (from-to)329-340
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume89
Issue number4
DOIs
StatePublished - Sep 5 2002
EventProceedings from the 6th European workshop on Quantum Systems in Chemistry and Physics - Sofia, Bulgaria
Duration: Apr 9 2001Apr 24 2001

Keywords

  • Arrhenius regime
  • Crossing of potential energy surfaces
  • Nitrous oxide
  • Oxidation reaction of Cu with NO

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