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

da Silva, F. Ferreira; Duflot, D.; Hoffmann, S. V.; Jones, N. C.; Rodrigues, F. N.; Ferreira-Rodrigues, A. M.; de Souza, G. G. B.; Mason, N.J.; Eden, S. and Limão-Vieira, P. (2015). Electronic State Spectroscopy of Halothane As Studied by ab Initio Calculations, Vacuum Ultraviolet Synchrotron Radiation, and Electron Scattering Methods. The Journal of Physical Chemistry A, 119(31) pp. 8503–8511.

DOI: https://doi.org/10.1021/acs.jpca.5b05308

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) ← n_Br 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).

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