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An ab initio study of the ground and excited electronic states of the methyl radical

AutorZanchet, Alexandre ; Bañares, L.; Senent, María Luisa ; García Vela, Alberto
Fecha de publicación15-nov-2016
EditorRoyal Society of Chemistry (Great Britain)
CitaciónPhysical Chemistry Chemical Physics 18: 33195-33203 (2016)
ResumenThe ground and some excited electronic states of the methyl radical have been characterized by means of highly correlated ab intio techniques. The specific excited states investigated are those involved in the dissociation of the radical, namely the 3s and 3pz Rydberg states, and the A1 and B1 valence states crossing them, respectively. The C¿H dissociative coordinate and the HCH bending angle were considered in order to generate the first two¿dimensional ab initio representation of the potential surfaces of the above electronic states of CH3, along with the nonadiabatic couplings between them. Spectroscopic constants and frequencies calculated for the ground and bound excited states agree well with most of the available experimental data. Implications of the shape of the excited potential surfaces and couplings for the dissociation pathways of CH3 are discussed in the light of recent experimental results for dissociation from low¿lying vibrational states of CH3. Based on the ab initio data some predictions are made regarding methyl photodissociation from higher initial vibrational states.
Descripción9 págs.; 6 figs.; 3 tabs.
Versión del editorhttp://doi.org/10.1039/c6cp05960k
Identificadoresdoi: 10.1039/c6cp05960k
issn: 1463-9084
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