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

F. Ferreira Da Silva, D. Duflot, S. V. Hoffmann, N. C. Jones, F. N. Rodrigues, A. M. Ferreira-Rodrigues, G. G. B. de Souza, Nigel J. Mason, S. Eden, P. Limão-Vieira

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

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) ← 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).

Original languageEnglish
Pages (from-to)8503-8511
Number of pages9
JournalJournal of Physical Chemistry A
Volume119
Issue number31
DOIs
Publication statusPublished - 6 Aug 2015

Keywords

  • GENERALIZED OSCILLATOR-STRENGTH
  • GAUSSIAN-BASIS SETS
  • VUV PHOTOABSORPTION
  • ABSORPTION SPECTRA
  • CROSS-SECTIONS
  • ANESTHETICS
  • MOLECULES
  • EXCITATIONS
  • TRANSITIONS
  • LIFETIMES

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