Absolute Intensities of NH-Stretching Transitions in Dimethylamine and Pyrrole

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dc.contributor.authorMiller, Benjamin J.
dc.contributor.authorDu, Lin
dc.contributor.authorSteel, Thomas J.
dc.contributor.authorPaul, Allanah J.
dc.contributor.authorSödergren, A. Helena
dc.contributor.authorLane, Joseph R.
dc.contributor.authorHenry, Bryan R.
dc.contributor.authorKjaergaard, Henrik G.
dc.coverage.spatialUnited Statesen_NZ
dc.date.accessioned2012-05-03T03:51:51Z
dc.date.available2012-05-03T03:51:51Z
dc.date.copyright2012-01-12
dc.date.issued2012
dc.description.abstractVibrational 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.en_NZ
dc.identifier.citationMiller, 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.en_NZ
dc.identifier.doi10.1021/jp209118pen_NZ
dc.identifier.issn1089-5639
dc.identifier.urihttps://hdl.handle.net/10289/6292
dc.language.isoen
dc.publisherAmerican Chemical Societyen_NZ
dc.relation.isPartOfJournal of Physical Chemistry Aen_NZ
dc.relation.ispartofThe Journal of Physical Chemistry A
dc.relation.urihttp://pubs.acs.org/doi/abs/10.1021/jp209118p?prevSearch=Absolute%2Bintensities%2Bof%2BNH-stretching%2Btransitions%2Bin%2Bdimethylamine%2Band%2Bpyrrole&searchHistoryKey=en_NZ
dc.subjectchemistryen_NZ
dc.titleAbsolute Intensities of NH-Stretching Transitions in Dimethylamine and Pyrroleen_NZ
dc.typeJournal Articleen_NZ
pubs.begin-page290en_NZ
pubs.elements-id37375
pubs.end-page296en_NZ
pubs.issue1en_NZ
pubs.volume116en_NZ
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