Titre :

Electronic State Spectroscopy of Halothane As Studied by ab Initio Calculations, Vacuum Ultraviolet Synchrotron Radiation, and Electron Scattering Methods

Auteur(s) :

Ferreira da Silva, F. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Hoffmann, Søren V. [Auteur]
Department of Physics and Astronomy [Aarhus]
Jones, Nykola [Auteur]
Department of Physics and Astronomy [Aarhus]
Rodrigues, F. N. [Auteur]
Ferreira-Rodrigues, A. M. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
de Souza, G. G. B. [Auteur]
Mason, Nicholas J [Auteur]
School of Physical Sciences [Milton Keynes]
Eden, S. [Auteur]
School of Physical Sciences [Milton Keynes]
Limão-Vieira, Paulo [Auteur]
School of Physical Sciences [Milton Keynes]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]

Titre de la revue :

Journal of Physical Chemistry A

Pagination :

8503

Éditeur :

American Chemical Society

Date de publication :

2015-07-14

ISSN :

1089-5639

Discipline(s) HAL :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

Résumé en anglais : [en]

We present the first set of ab initio calculations (vertical energies and oscillator strengths) of the valence and Rydberg transitions of the anaesthetic compound halothane (CF3CHBrCl). These results are complemented by ...
Lire la suite >We present the first set of ab initio calculations (vertical energies and oscillator strengths) of the valence and Rydberg transitions of the anaesthetic compound halothane (CF3CHBrCl). These results are complemented by high-resolution vacuum ultraviolet photoabsorption measurements over the wavelength range 115–310 nm (10.8–4.0 eV). The spectrum reveals several new features that were not previously reported in the literature. Spin–orbit effects have been considered in the calculations for the lowest-lying states, allowing us to explain the broad nature of the 6.1 and 7.5 eV absorption bands assigned to σ*(C–Br) ← nBr and σ*(C–Cl) ← nCl transitions. Novel absolute photoabsorption cross sections from electron scattering data were derived in the 4.0–40.0 eV range. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of halothane in the upper stratosphere (20–50 km).Lire moins >

Langue :

Anglais

Vulgarisation :

Non

Projet ANR :

Physiques et Chimie de l'Environnement Atmosphérique

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL