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dc.contributor.authorEspinosa García, Joaquín, 1956-
dc.contributor.authorRangel Delgado, Cipriano
dc.contributor.authorGarcía Bernáldez, Juan de la Cruz
dc.description.abstractQuasi-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.es_ES
dc.format.extent7 p.es_ES
dc.publisherRoyal Society of Chemistryes_ES
dc.rightsAtribución 3.0 España*
dc.subjectSuperficie de energía potenciales_ES
dc.subjectEnergia de colisiónes_ES
dc.subjectEnergy potential surfacees_ES
dc.subjectCollision energieses_ES
dc.titleA 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) reactiones_ES
dc.subject.unesco2212.03 Energía (Física)es_ES
dc.identifier.bibliographicCitationEspinosa García, J.; Rangel Delgado, C. y García Bernáldez, J. de la C. (2015). 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. Physical chemistry chemical physics, 17, 6009-6015. ESSN 1463-9084es_ES
dc.contributor.affiliationUniversidad de Extremadura. Departamento de Economía Financiera y Contabilidades_ES
dc.contributor.affiliationUniversidad de Extremadura. Departamento de Ingeniería Química y Química Físicaes_ES
dc.identifier.publicationtitlePhysical chemistry chemical physicses_ES
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