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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.F., Duflot, D., Hoffmann, S.V., Jones, N.C., Rodrigues, F.N., Ferreira-Rodrigues, A.M., De Souza, G.G.B., Mason, Nigel, Eden, S., Limão-Vieira, P. and others. (2015) Electronic State Spectroscopy of Halothane As Studied by ab Initio Calculations, Vacuum Ultraviolet Synchrotron Radiation, and Electron Scattering Methods. Journal of Physical Chemistry A, 119 (31). pp. 8503-8511. ISSN 1089-5639. (doi:10.1021/acs.jpca.5b05308) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:74684)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
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 (CF<inf>3</inf>CHBrCl). 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<inf>Br</inf> and σ∗(C-Cl) ← n<inf>Cl</inf> 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: Article
DOI/Identification number: 10.1021/acs.jpca.5b05308
Uncontrolled keywords: Anesthetics, Electron scattering, Photolysis, Radiation, Synchrotron radiation, Ab initio calculations, Oscillator strengths, Photoabsorption cross sections, Photoabsorption measurements, Rydberg transitions, Spin-orbit effects, Vacuum ultraviolet synchrotron radiation, Vacuum ultraviolets, Calculations, halothane, chemistry, electron, quantum theory, synchrotron, ultraviolet radiation, vacuum, X ray photoelectron spectroscopy, Electrons, Halothane, Photoelectron Spectroscopy, Quantum Theory, Synchrotrons, Ultraviolet Rays, Vacuum
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Nigel Mason
Date Deposited: 03 Jul 2019 09:27 UTC
Last Modified: 03 Jul 2019 09:27 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/74684 (The current URI for this page, for reference purposes)
Mason, Nigel: https://orcid.org/0000-0002-4468-8324
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