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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 (Digital Object Identifier) Link: https://doi.org/10.1021/acs.jpca.5b05308
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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).

Item Type: Journal Item
Copyright Holders: 2015 American Chemical Society
ISSN: 1520-5215
Project Funding Details:
Funded Project NameProject IDFunding Body
Irradiation of biomolecular clusters: model systems for the study of radiation damage in living materialEP/E039618/1EPSRC (Engineering and Physical Sciences Research Council)
Electron attachment to biomolecular clusters: probing the role of multiple scattering in radio-sensitivity (SP-10-088-SE)EP/J002577/1EPSRC (Engineering and Physical Sciences Research Council)
Absolute clustering effects on electron attachment (SP-13-004-SE)EP/L002191/1EPSRC (Engineering and Physical Sciences Research Council)
Academic Unit/School: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Research Group: Physics
Item ID: 50515
Depositing User: Sam Eden
Date Deposited: 15 Aug 2017 16:01
Last Modified: 07 Dec 2018 10:54
URI: http://oro.open.ac.uk/id/eprint/50515
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