Search results for "high-resolution infrared spectroscopy"
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High-resolution far-infrared synchrotron FTIR spectroscopy and analysis of the ν 7 , ν 19 and ν 20 bands of trioxane
2022
Rovibrational bands spectra of three ν20, ν7 and ν19 bands of 1, 3, 5 – trioxane (H2CO)3 were recorded in the 50–650 cm−1 range using a long path absorption cell coupled to a high resolution Fourier transform spectrometer and synchrotron radiation at the AILES beamline of the SOLEIL synchrotron. More than 16 000 lines were assigned with a dRMS better than 0.17 × 10−3 cm−1. Two different formalisms (tensorial and Watson) were used to derive accurate rotational and quartic parameters for the three bands and for the first time, a precise determination of Coriolis parameter and q+ l−doubling constant for both ν20 and ν19 perpendicular bands was obtained. Last, each set of spectroscopic paramete…
Extension of the MIRS computer package for the modeling of molecular spectra : from effective to full ab initio ro-vibrational hamiltonians in irredu…
2012
The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or simultaneous treatments of complex band systems of polyatomic molecules. It was set up in the frame of effective polyad models by using algorithms based on advanced group theory algebra to take full account of symmetry properties. It has been successfully used for predictions and data fitting (positions and intensities) of numerous spectra of symmetric and spherical top molecules within the vibration extrapolation scheme. The new version offers more advanced possib…