Journal
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
Volume 112, Issue 12, Pages 1967-1977Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jqsrt.2011.05.001
Keywords
Infrared spectra; Radiative efficiencies; Global warming potentials; CFC alternatives; Hydrofluoroethers; Hydrofluoropolyethers
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Funding
- UK Engineering and Physical Sciences Research Council National Service for Computational Chemistry Software (NSCCS)
- Consejeria de Educacion y Ciencia de la Junta de Comunidades de Castilla-La Mancha
- European Social Fund (ESF)
- Spanish Ministerio de Ciencia e Innovacion [CGL2007-62479/CLI]
- Engineering and Physical Sciences Research Council [EP/E500536/1] Funding Source: researchfish
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Integrated infrared cross-sections and wavenumber positions for the vibrational modes of a range of hydrofluoroethers (HFEs) and hydrofluoropolyethers (HFPEs) have been calculated. Spectra were determined using a density functional method with an empirically derived correction for the wavenumbers of band positions. Radiative efficiencies (REs) were determined using the Pinnock et al. method and were used with atmospheric lifetimes from the literature to determine global warming potentials (GWPs). For the HFEs and the majority of the molecules in the HG series HFPEs, theoretically determined absorption cross-sections and REs lie within ca. 10% of those determined using measured spectra. For the larger molecules in the HG series and the HG' series of HFPEs, agreement is less good, with theoretical values for the integrated cross-sections being up to 35% higher than the experimental values; REs are up to 45% higher. Our method gives better results than previous theoretical approaches, because of the level of theory chosen and, for REs, because an empirical wavenumber correction derived for perfluorocarbons is effective in predicting the positions of C-F stretching frequencies at around 1250 cm(-1) for the molecules considered here. (C) 2011 Elsevier Ltd. All rights reserved.
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