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Sökning: WFRF:(Lavollée M.)

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1.
  • Alagia, M., et al. (författare)
  • Probing the potential energy surface by highresolution x-ray absorption spectroscopy : The umbrella motion of the coreexcited CH3 free radical
  • 2007
  • Ingår i: Physical Review. A. - 1050-2947 .- 1094-1622. ; 76:2, s. 124305-
  • Tidskriftsartikel (refereegranskat)abstract
    • A detailed study of the umbrellalike vibration in inner-shell spectroscopy is presented. The high-resolution x-ray absorption spectrum for the lowest lying core excitation of the CH3 free radical was recorded. High quality potential energy surfaces (PES) for the initial and final states of the transition were calculated as a function of the symmetrical stretching and the umbrella deformation coordinates. The strong anharmonicity along the umbrella coordinate in the double-well region of the PES of the core excited state has a strong effect on the bending vibrational progressions. The excellent agreement between the experiment and theory allows an accurate spectroscopic characterization of the vibrational structure of the electronic transition, and the estimation of the umbrella inversion time of 149  fs.
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2.
  • Ekström, Ulf, et al. (författare)
  • The umbrella motion of core-excited CH3 and CD3 methyl radicals
  • 2008
  • Ingår i: Journal of Chemical Physics. - College Park, MD United States : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 128:4, s. 044302-1-044302-11
  • Tidskriftsartikel (refereegranskat)abstract
    • An accurate experimental and theoretical study of the lowest core excitationof CH3 and CD3 methyl radicals is presented. The complexvibrational structure of the lowest band of the x-ray absorptionspectrum (XAS) is due to the large variation of themolecular geometry, which is planar in the ground state andpyramidal in the core-excited state. The XAS spectra of thetwo radicals were recorded at high resolution and assigned bytheoretical simulations of the spectra, taking into account the couplingof symmetrical stretching and symmetrical bending (umbrellalike) deformations of theradicals. An excellent agreement between experimental and theoretical spectral profilesallowed us to accurately characterize the vibrational structure of theelectronic transition. The similarities, as well as the differences, ofthe peculiar vibrational progression observed for the two radicals areexplained by the strong anharmonicity along the umbrella coordinate andby the isotopic variation, leading to a different probing ofthe double-well potential energy surface of the core excited stateduring the nuclear motion.
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  • Resultat 1-2 av 2
Typ av publikation
tidskriftsartikel (2)
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refereegranskat (2)
Författare/redaktör
Richter, R. (2)
Stranges, S (2)
Alagia, M (2)
Ekström, Ulf (2)
Lavollée, M. (2)
Carravetta, V. (2)
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Stranges, D. (1)
Brunetti, B. (1)
Bolcato, C. (1)
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Linköpings universitet (2)
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Engelska (2)
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Naturvetenskap (1)

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