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Title: Mechanism of the oxidation reaction of Cu with N2O via nonadiabatic electron transfer
Authors: Kryachko, ES ×
Tishchenko, Oksana
Nguyen, Minh Tho #
Issue Date: 2002
Publisher: JOHN WILEY & SONS INC
Series Title: International journal of quantum chemistry vol:89 issue:4, Sp. Iss. SI pages:329-340
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium; Bogoliubov Inst Theoret Phys, UA-03143 Kiev, Ukraine
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 S-2(1/2)) + N2O(X (1)Sigma(+)) 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. (C) 2002 Wiley Periodicals, Inc.
ISSN: 0020-7608
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Chemistry - miscellaneous
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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