Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

Abstract : We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ∗(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth’s atmosphere (0–50 km).
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Journal of Chemical Physics, American Institute of Physics, 2016, 145, pp.034302. 〈10.1063/1.4955334〉
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https://hal.archives-ouvertes.fr/hal-01398133
Contributeur : Valérie Vallet <>
Soumis le : mercredi 16 novembre 2016 - 17:19:30
Dernière modification le : mardi 3 juillet 2018 - 11:48:45

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Paulo Limão-Vieira, Denis Duflot, F. Ferreira da Silva, Emanuele Lange, Nykola Jones, et al.. Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods . Journal of Chemical Physics, American Institute of Physics, 2016, 145, pp.034302. 〈10.1063/1.4955334〉. 〈hal-01398133〉

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