Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments

Journal of Quantitative Spectroscopy and Radiative Transfer(2018)

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摘要
•The gas-phase quantitative spectrum for pyridine in the IR and near-IR are reported for the first time for atmospheric and other monitoring applications.•In addition, we have had to reassign many of the fundamental modes compared to previously literature assignments, in particular ν1, ν2, ν3, ν4, ν14, and ν20. Many are assigned via use of vapor phase profiles and combination bands.•Based on the new fundamental assignments, over two hundred combination and overtone bands are assigned.•Frequency calculations were carried out using both Gaussian03 and CFOUR, while intensities were computed using GAMESS; these theoretically calculated frequencies and intensities aided in the assignments of combination and overtone bands.•Using the newly derived absorption cross-sections, spectral features of pyridine for potential utility for atmospheric monitoring are identified and discussed.
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关键词
Pyridine,Infrared,Raman spectroscopy,Quantitative spectrum
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