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Título
Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
Año del Documento
2014
Editorial
AIP Publishing
Descripción
Producción Científica
Documento Fuente
The Journal of Chemical Physics 141, 074308 (2014)
Resumo
Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron propagator calculations on the electron affinities of CH3 + and SiH3 +. Photoionization cross sections and angular distribution of photoelectrons for the outermost orbitals of both CH3 and SiH3 radicals have been obtained with the Molecular Quantum Defect Orbital method. The individual ionization cross sections corresponding to the Rydberg channels to which the excitation of the ground state’s outermost electron gives rise are reported. Despite the relevance of methyl radical in atmospheric chemistry and combustion processes, only data for the photon energy range of 10–11 eV seem to be available. Good agreement has been found with experiment for photoionization cross section of this radical. To our knowledge, predictions of the above mentioned photoionization parameters on silyl radical are made here for the first time, and we are not aware of any reported experimental measurements. An analysis of our results reveals the presence of a Cooper minimum in the photoionization of the silyl radical. The adequacy of the two theoretical procedures employed in the present work is discussed.
Palabras Clave
Fotoionización
Energías de excitación
ISSN
0021-9606
Revisión por pares
SI
Patrocinador
Junta de Castilla y León (programa de apoyo a proyectos de investigación – Ref. VA330U13)
Version del Editor
Propietario de los Derechos
© AIP Publishing
Idioma
eng
Derechos
openAccess
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