Valence and lowest Rydberg electronic ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
Titre :
Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
Auteur(s) :
Limão-Vieira, Paulo [Auteur]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Ferreira da Silva, F. [Auteur]
Lange, Emanuele [Auteur]
Jones, Nykola [Auteur]
Hoffmann, Søren V. [Auteur]
Śmiałek, M. A. [Auteur]
Jones, D. B. [Auteur]
Brunger, M. J. [Auteur]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Ferreira da Silva, F. [Auteur]
Lange, Emanuele [Auteur]
Jones, Nykola [Auteur]
Hoffmann, Søren V. [Auteur]
Śmiałek, M. A. [Auteur]
Jones, D. B. [Auteur]
Brunger, M. J. [Auteur]
Titre de la revue :
Journal of Chemical Physics
Pagination :
034302
Éditeur :
American Institute of Physics
Date de publication :
2016-07-15
ISSN :
0021-9606
Discipline(s) HAL :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
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 ...
Lire la suite >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).Lire moins >
Lire la suite >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).Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Projet ANR :
Source :
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