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Title: Influence of the collision energy on the N(2D) + O2 → O(3P) + NO reaction dynamics. A QCT study involving four potential energy surfaces
Author: Miquel, Irene
Hernando, Jordi
Sayós Ortega, Ramón
González Pérez, Miguel
Keywords: Química quàntica
Química de superfícies
Quantum chemistry
Surface chemistry
Issue Date: 2003
Publisher: American Institute of Physics
Abstract: The influence of collision energy (ET) on the dynamics of the N(2D) + O2 → O(3P) + NO atmospheric reaction was studied by means of the quasiclassical trajectory method. The four lowest potential energy surfaces (PESs) involved in the process were used in the calculations (2 2A', 3 2A', 1 2A' and 2 2A' PESs), and the nonadiabatic couplings between them were neglected. The dependence of the scalar and two-vector properties of the reaction with ET was analyzed. Moreover, the different modes of reaction taking place were investigated. Although only one type of microscopic mechanism (abstraction) was found for the 2 2A', 3 2A' and 2 2A' PESs, two different modes of reaction (abstraction and insertion) were observed to coexist for the 1 2A' PES. For this PES, the abstraction mechanism is the most important one at room temperature, while the insertion mechanism increases its contribution to reactivity with ET (it accounts for about half of the reactivity above 0.5 eV).
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2003, vol. 119, num. 19, p. 10040-10047
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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