@article{942a088945904ab9a3967ffc9ac133e7,
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) ← 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).",
keywords = "GENERALIZED OSCILLATOR-STRENGTH, GAUSSIAN-BASIS SETS, VUV PHOTOABSORPTION, ABSORPTION SPECTRA, CROSS-SECTIONS, ANESTHETICS, MOLECULES, EXCITATIONS, TRANSITIONS, LIFETIMES",
author = "{Da Silva}, {F. Ferreira} and D. Duflot and Hoffmann, {S. V.} and Jones, {N. C.} and Rodrigues, {F. N.} and Ferreira-Rodrigues, {A. M.} and Souza, {G. G. B. de} and Mason, {Nigel J.} and S. Eden and P. Lim{\~a}o-Vieira",
note = "F.F.S. and P.L.V. acknowledge the Portuguese National Funding Agency FCT-MEC through researcher and sabbatical grants, IF-FCT IF/00380/2014 and SFRH/BSAB/105792/2014, as well as from the research grants PTDC/FIS-ATO/1832/2012 and UID/FIS/00068/2013. P.L.V. acknowledges his visiting professor position at The Open University, UK and together with N.J.M. and S.E. the support from the British Council for the Portuguese-English joint collaboration. S.E. acknowledges the support of the British EPSRC through a Life Sciences Interface Fellowship (EP/E039618/1), a Career Acceleration Fellowship (EP/J002577/1), and a Research Grant (EP/L002191/1). The authors acknowledge the beam time at the ISA synchrotron at the Aarhus University, Denmark. We also acknowledge the financial support provided by the European Commission through the Access to Research Infrastructure action of the Improving Human Potential Programme, FP6-Transnational Access Programme IA-5F5:R113-CT-2004-506008. D.D. acknowledges support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under contract ANR-10-LABX-005. This work was performed using HPC resources from GENCI-CINES (Grant 2013-088620). The Centre de Ressources Informatiques (CRI) of the Universite Lille1 also provided computing time. F.N.R., A.M.F.-R. and G.G.B.S. acknowledge CNPq and FAPERJ for financial assistance.",
year = "2015",
month = aug,
day = "6",
doi = "10.1021/acs.jpca.5b05308",
language = "English",
volume = "119",
pages = "8503--8511",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "ACS - American Chemical Society",
number = "31",
}