Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/164323
Influence of the collision energy on the N(2D) + O2 → O(3P) + NO reaction dynamics. A QCT study involving four potential energy surfaces
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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).
Matèries
Matèries (anglès)
Citació
Citació
MIQUEL, Irene, HERNANDO, Jordi, SAYÓS ORTEGA, Ramón, GONZÁLEZ PÉREZ, Miguel. Influence of the collision energy on the N(2D) + O2 → O(3P) + NO reaction dynamics. A QCT study involving four potential energy surfaces. _Journal of Chemical Physics_. 2003. Vol. 119, núm. 19, pàgs. 10040-10047. [consulta: 26 de febrer de 2026]. ISSN: 0021-9606. [Disponible a: https://hdl.handle.net/2445/164323]