title: Electronic State Spectroscopy of Halothane As Studied by ab Initio Calculations, Vacuum Ultraviolet Synchrotron Radiation, and Electron Scattering Methods.
abstract: 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) ← n(Cl) 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).
authors.affiliation: †Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal.
authors.forename: F Ferreira
authors.initials: FF
authors.lastname: da Silva
authors.affiliation: ‡Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Université de Lille, F-59655 Villeneuve d' Ascq Cedex, France.
authors.forename: D
authors.initials: D
authors.lastname: Duflot
authors.affiliation: §ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark.
authors.forename: S V
authors.initials: SV
authors.lastname: Hoffmann
authors.affiliation: §ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark.
authors.forename: N C
authors.initials: NC
authors.lastname: Jones
authors.affiliation: ∥Instituto de Química, Universidade Federal do Rio de Janeiro, Ilha do Fundão, 21949-900 Rio de Janeiro, RJ, Brazil.|⊥Departamento da Ciência da Natureza e Matemática, Instituto Federal de Educação, Ciência e Tecnologia do Rio de Janeiro, Maracanã, 20270-021 Rio de Janeiro, RJ, Brazil.
authors.forename: F N
authors.initials: FN
authors.lastname: Rodrigues
authors.affiliation: ∥Instituto de Química, Universidade Federal do Rio de Janeiro, Ilha do Fundão, 21949-900 Rio de Janeiro, RJ, Brazil.|#DCN, Instituto de Biociências, Universidade Federal do Estado do Rio de Janeiro, Urca, 22290-240 Rio de Janeiro, RJ, Brazil.
authors.forename: A M
authors.initials: AM
authors.lastname: Ferreira-Rodrigues
authors.affiliation: ∥Instituto de Química, Universidade Federal do Rio de Janeiro, Ilha do Fundão, 21949-900 Rio de Janeiro, RJ, Brazil.
authors.forename: G G B
authors.initials: GG
authors.lastname: de Souza
authors.affiliation: ∇Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, U.K.
authors.forename: N J
authors.initials: NJ
authors.lastname: Mason
authors.affiliation: ∇Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, U.K.
authors.forename: S
authors.initials: S
authors.lastname: Eden
authors.affiliation: †Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal.|∇Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, U.K.
authors.forename: P
authors.initials: P
authors.lastname: Limão-Vieira
mesh_terms: D004583:Electrons; D006221:Halothane / Q000737:chemistry*; D056951:Photoelectron Spectroscopy; D011789:Quantum Theory; D017356:Synchrotrons; D014466:Ultraviolet Rays; D014618:Vacuum
chemical_list: D006221:Halothane