RT info:eu-repo/semantics/article
T1 Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
A1 Velasco Sanz, Ana María
A1 Lavín Puente, María del Carmen
A1 Dolgounitcheva, O.
A1 Ortiz, J. V.
K1 Fotoionización
K1 Energías de excitación
AB 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.
PB AIP Publishing
SN 0021-9606
YR 2014
FD 2014
LK http://uvadoc.uva.es/handle/10324/22509
UL http://uvadoc.uva.es/handle/10324/22509
LA eng
NO The Journal of Chemical Physics 141, 074308 (2014)
NO Producción Científica
DS UVaDOC
RD 22-dic-2024