The electronic excited states of dichloromethane ...
Type de document :
Compte-rendu et recension critique d'ouvrage
Titre :
The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
Auteur(s) :
Lange, E. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Jones, N.C. [Auteur]
Centre for Storage Ring Facilities [Aarhus] [ISA]
Hoffmann, S.V. [Auteur]
Centre for Storage Ring Facilities [Aarhus] [ISA]
Lozano, A.I. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Kumar, S. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Homem, M.G.P. [Auteur]
Universidade Federal de São Carlos [São Carlos] [UFSCar]
Śmiałek, M.A. [Auteur]
Duflot, D. [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Brunger, M.J. [Auteur]
Limão-Vieira, P. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Jones, N.C. [Auteur]
Centre for Storage Ring Facilities [Aarhus] [ISA]
Hoffmann, S.V. [Auteur]
Centre for Storage Ring Facilities [Aarhus] [ISA]
Lozano, A.I. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Kumar, S. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Homem, M.G.P. [Auteur]
Universidade Federal de São Carlos [São Carlos] [UFSCar]
Śmiałek, M.A. [Auteur]
Duflot, D. [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Brunger, M.J. [Auteur]
Limão-Vieira, P. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Titre de la revue :
Journal of Quantitative Spectroscopy and Radiative Transfer
Pagination :
107172
Éditeur :
Elsevier
Date de publication :
2020-06-17
ISSN :
0022-4073
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
We present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH<sub>2</sub>Cl<sub>2</sub>, with absolute cross sections determined for the full 5.8–10.8 eV ...
Lire la suite >We present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH<sub>2</sub>Cl<sub>2</sub>, with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and were used to help analyse the valence and Rydberg structures in the photoabsorption spectrum. The present spectrum additionally reveals several new features not previously reported in the literature, with particular reference to the valence σ*<sub>CCl</sub> (10a<sub>1</sub>) ← n<sub>Cl</sub> (7b<sub>2</sub>) (1<sup>1</sup><i>B<sub>2</sub></i> ← X<sup>1</sup><i>A<sub>1</sub></i>) and (σ*<sub>CCl</sub> (10a<sub>1</sub>) ← n<sub>Cl</sub> (9a<sub>1</sub>) + σ*<sub>CH</sub> (11a<sub>1</sub>) ← n<sub>Cl</sub> (7b<sub>2</sub>)) (1<sup>1</sup><i>A<sub>1</sub></i> ← X <sup>1</sup><i>A<sub>1</sub></i>) transitions at 7.519 and 7.793 eV. A vibrational progression of the CCl<sub>2</sub> symmetric stretching, ν'<sub>3</sub>, and CCl<sub>2</sub> scissoring, ν'<sub>4</sub> (a<sub>1</sub>), modes have also been assigned for the first time in the 7.4–8.6 eV energy range. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of dichloromethane in the Earth's atmosphere (0–50 km). Potential energy curves as a function of the C–Cl coordinate, for the four lowest-lying excited A′ and A″ electronic states, have additionally been calculated at the EOM-CCSD level of theory.Lire moins >
Lire la suite >We present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH<sub>2</sub>Cl<sub>2</sub>, with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and were used to help analyse the valence and Rydberg structures in the photoabsorption spectrum. The present spectrum additionally reveals several new features not previously reported in the literature, with particular reference to the valence σ*<sub>CCl</sub> (10a<sub>1</sub>) ← n<sub>Cl</sub> (7b<sub>2</sub>) (1<sup>1</sup><i>B<sub>2</sub></i> ← X<sup>1</sup><i>A<sub>1</sub></i>) and (σ*<sub>CCl</sub> (10a<sub>1</sub>) ← n<sub>Cl</sub> (9a<sub>1</sub>) + σ*<sub>CH</sub> (11a<sub>1</sub>) ← n<sub>Cl</sub> (7b<sub>2</sub>)) (1<sup>1</sup><i>A<sub>1</sub></i> ← X <sup>1</sup><i>A<sub>1</sub></i>) transitions at 7.519 and 7.793 eV. A vibrational progression of the CCl<sub>2</sub> symmetric stretching, ν'<sub>3</sub>, and CCl<sub>2</sub> scissoring, ν'<sub>4</sub> (a<sub>1</sub>), modes have also been assigned for the first time in the 7.4–8.6 eV energy range. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of dichloromethane in the Earth's atmosphere (0–50 km). Potential energy curves as a function of the C–Cl coordinate, for the four lowest-lying excited A′ and A″ electronic states, have additionally been calculated at the EOM-CCSD level of theory.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Projet ANR :
Source :
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