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High-resolution vacuum ultraviolet absorption spectra of 2,3- and 2,5-dihydrofuran

Abstract : Using a synchrotron-based Fourier-transform spectrometer, the high-resolution absorption spectra of the C1-symmetric 2,3-dihydrofuran (23DHF) and C2v-symmetric 2,5-dihydrofuran (25DHF) have been measured from 5.5 eV to 9.4 eV with an absolute absorption cross section scale. Oscillator strengths and vertical excitation energies of the lowest 18 states have been computed using the average of the second- and third-order algebraic diagrammatic construction polarization propagator method and the equation-of-motion coupled-cluster method at the level of singles and doubles model. These show that the bright valence transitions of ππ*-character are embedded into Rydberg transitions, whose oscillator strengths are at least one order of magnitude lower. To account for intensity borrowing, the first broad valence transition between 5.5 eV and 6.8 eV was simulated using a nuclear ensemble, and the agreement between experiment and theory is excellent. Whereas 23DHF only exhibits one broad valence transition followed by d/f Rydberg series converging to the ionization energy, the absorption spectrum of 25DHF has four bands, attributed to a valence nπσ → π*-transition, nπσ → 3px,z/3dxz transitions, a second valence nπ → π*-transition followed by d/f Rydberg series converging to the ionization energy, respectively. All Rydberg series converging to the ionization energy have been characterized in terms of their quantum defects.
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https://hal-cea.archives-ouvertes.fr/cea-02962478
Contributor : Caroline Lebe <>
Submitted on : Friday, October 9, 2020 - 11:34:32 AM
Last modification on : Sunday, October 11, 2020 - 3:25:05 AM

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Anja Röder, Nelson de Oliveira, Floriane Grollau, Jean-Michel Mestdagh, Guillaume Gallician, et al.. High-resolution vacuum ultraviolet absorption spectra of 2,3- and 2,5-dihydrofuran. Journal of Chemical Physics, American Institute of Physics, 2020, 153 (13), pp.134303. ⟨10.1063/5.0015835⟩. ⟨cea-02962478⟩

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