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Vibrational branching ratios in the (b2u)−1 photoionization of C6F6

Show simple item record Lucchese, Robert R. en_US Bozek, John D. en_US DAS, ALOKE en_US Poliakoff, E. D. en_US 2020-10-13T09:55:04Z 2020-10-13T09:55:04Z 2009-07 en_US
dc.identifier.citation The Journal of Chemical Physics, 131(4). en_US
dc.identifier.issn 0021-9606 en_US
dc.identifier.uri en_US
dc.description.abstract The vibrational branching ratios in the photoionization of C6F6 leading to the C B22u state of C6F+6 are considered. Computational and experimental data are compared for the excitation of two totally symmetric modes. Resonant features at photon energies near 19 and 21 eV are found. A detailed analysis of the computed results shows that the two resonance states have different responses to changes in the C–C and C–F bond lengths. We find that the energies of both of the resonant states decrease with increasing bond lengths. In contrast to the energy positions, however, the resonant widths and the integrated oscillator strength of the resonances can either increase or decrease with increasing bond length depending on the nature and location of the resonant state and the location of the bond under consideration. With increasing C–F bond length, we find that the energy of the antibonding σ resonance localized on the ring has a decreasing resonance energy and also a decreasing lifetime. This behavior is in contrast to the usual behavior of shape resonance energies where increasing a bond length leads to decreasing resonance energies and increasing resonance lifetimes. Finally, for the first time, we examine the effect of simultaneously occurring multiple vibrations on the resonance profile for valence photoionization, and we find that the inclusion of more than a single vibrational mode substantially attenuates the strength of resonance. en_US
dc.language.iso en en_US
dc.publisher AIP Publishing en_US
dc.subject Bond lengths en_US
dc.subject Molecule-photon collisions en_US
dc.subject Organic compounds en_US
dc.subject Oscillator strengths en_US
dc.subject Photoionisation en_US
dc.subject Positive ions en_US
dc.subject Resonant states en_US
dc.subject Vibrational states en_US
dc.subject 2009 en_US
dc.title Vibrational branching ratios in the (b2u)−1 photoionization of C6F6 en_US
dc.type Article en_US
dc.contributor.department Dept. of Chemistry en_US
dc.identifier.sourcetitle The Journal of Chemical Physics en_US
dc.publication.originofpublisher Foreign en_US

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