Identificador persistente para citar o vincular este elemento:
http://hdl.handle.net/10662/7501
Títulos: | A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O(3P) + CH4 (νi = 0, 1; i = 1, 3) reaction |
Autores/as: | Espinosa García, Joaquín, 1956- Rangel Delgado, Cipriano García Bernáldez, Juan de la Cruz |
Palabras clave: | Superficie de energía potencial;Energia de colisión;Metano;Energy potential surface;Collision energies;Methane |
Fecha de publicación: | 2015 |
Editor/a: | Royal Society of Chemistry |
Resumen: | Quasi-classical trajectory calculations based on a full-dimensional analytical potential energy surface have been performed at different collision energies to analyze the role of symmetric (ν1 = 1) and antisymmetric (ν3 = 1) stretch modes of methane in reactivity and dynamics of the O(3P) + CH4 (νi = 0, 1; i = 1, 3) gas-phase reactions. Both CH stretch modes increase reactivity with respect to the methane vibrational ground-state by factors between 1.5 and 3. Additionally, the ν1 = 1 mode is slightly more reactive than the ν3 = 1 mode by factors between 1.4 and 1.1 depending on the collision energy. Both stretch modes give similar pictures of OH product vibrational and angular distributions. The former finding shows inverted OH (0, 1) vibrational population, discarding mode selectivity, and the latter shows a shift of the scattering angle from backward to sideways with the vibrational excitation and therefore a change in the mechanism. For the dynamic properties analyzed, the theoretical results for the ν3 = 1 mode reproduce the experimental evidence, while those for the ν1 = 1 mode await confirmation. |
URI: | http://hdl.handle.net/10662/7501 |
ISSN: | 1463-9076 |
DOI: | 10.1039/C4CP05516K |
Colección: | DIQQF - Artículos |
Archivos
Archivo | Descripción | Tamaño | Formato | |
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c4cp05516k.pdf | 1,84 MB | Adobe PDF | Descargar |
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