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Absolute Intensities of NH-Stretching Transitions in Dimethylamine and Pyrrole

Abstract
Vibrational spectra of vapor-phase dimethylamine (DMA) and pyrrole have been recorded in the 1000 to 13000 cm–1 region using long path conventional spectroscopy techniques. We have focused on the absolute intensities of the NH-stretching fundamental and overtone transitions; ΔνNH = 1–4 regions for DMA and the ΔνNH = 1–3 regions for pyrrole. In the ΔνNH = 1–3 regions for DMA, evidence of tunneling splitting associated with the NH-wagging mode is observed. For DMA, the fundamental NH-stretching transition intensity is weaker than the first NH-stretching overtone. Also, the fundamental NH-stretching transition in DMA is much weaker than the fundamental transition in pyrrole. We have used an anharmonic oscillator local mode model with ab initio calculated local mode parameters and dipole moment functions at the CCSD(T)/aug-cc-pVTZ level to calculate the NH-stretching intensities and explain this intensity anomaly in DMA.
Type
Journal Article
Type of thesis
Series
Citation
Miller, B.J., Du, L., Steel, T.J., Paul, A.J., Södergren, A.H., …, Kjaergaard, H.G. (2012). Absolute Intensities of NH-Stretching Transitions in Dimethylamine and Pyrrole. The Journal of Physical Chemistry A, 116(1), 290-296.
Date
2012
Publisher
American Chemical Society
Degree
Supervisors
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