Dynamics Study of the H + ArO2 Multichannel Reaction

• Autor(a) principal: Marques, J. M. C.
• Data de Publicação: 1996
• Outros Autores: Wang, W., Pais, A. A. C. C., Varandas, A. J. C.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/10314; https://doi.org/10.1021/jp961863a

Trajectory calculations have been carried out for the title reaction over the range of translational energies 0.25 ≤ Etr/kcal mol-1 ≤ 131.4. We present reactive cross sections for formation of stable HO2 for translational energies up to 8.0 kcal mol-1, while for O2 formation the reported cross sections extend over the whole range of translational energies. The former cross sections are shown to decrease with increasing translational energy, while the latter cross sections show a slight increase leading to a broad maximum and finally approach zero at high energies. Similarly, the formation of OH products has been investigated in detail and compared with the corresponding process in the absence of argon. Formation and dissociation of energized HO2* complexes have also been analyzed and the decay rates rationalized by means of a simple two-step kinetic mechanism.