Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/164285
Title: Ab initio ground potential energy surface (3A'') for the O(3P) + N2O reaction and kinetics study
Author: González Pérez, Miguel
Valero Montero, Rosendo
Sayós Ortega, Ramón
Keywords: Funcions d'ona
Cinètica química
Dinàmica
Wave functions
Chemical kinetics
Dynamics
Issue Date: 30-Jul-2001
Publisher: American Institute of Physics
Abstract: An ab initio CASPT2//CASSCF study of the 3A' ground potential energy surface for the O(3P) + N2O(X1𝛴+) reaction has been performed, investigating the two predominant reactive channels. Symmetry breaking is reported for some of the structures. Rate constants are calculated by means of the transition state theory yielding values in almost quantitative agreement with experiment for the 2 NO(X2∏) channel, but at variance with experiment for the N2(X1𝛴g+) + O2(X3𝛴g-) one. A preliminary study on the possible existence of surface crossings (3A'-1A', 3A'-1A' and 3A'-3A' intersections! reveals that more efforts are warranted to fully explain the origin of this discrepancy.
Note: Reproducció del document publicat a: https://doi.org/10.1063/1.1381010
It is part of: Journal of Chemical Physics, 2001, vol. 115, p. 2540-2549
URI: http://hdl.handle.net/2445/164285
Related resource: https://doi.org/10.1063/1.1381010
ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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