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Laboratory rotation...
Laboratory rotational spectrum of acrylic acid and its isotopologues in the 6-18.5 GHz and 52-74.4 GHz frequency ranges
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Calabrese, C. (författare)
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Vigorito, A. (författare)
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Feng, G. (författare)
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Favero, L. B. (författare)
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Maris, A. (författare)
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Melandri, S. (författare)
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- Geppert, Wolf D. (författare)
- Stockholms universitet,Fysikum
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Caminati, W. (författare)
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(creator_code:org_t)
- Elsevier BV, 2014
- 2014
- Engelska.
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Ingår i: Journal of Molecular Spectroscopy. - : Elsevier BV. - 0022-2852 .- 1096-083X. ; 295, s. 37-43
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- In order to facilitate the detection of acrylic acid in space, for which a possible mechanism of formation is proposed, we extended the measurements of the rotational spectrum of this molecule to the 6-18.5 GHz (time domain Fourier transform) and 52-74.4 GHz (frequency domain) ranges in supersonic expansions. 77 new lines were assigned to the s-cis conformer and 83 new lines to the s-trans conformer. In addition, the rotational spectra of the three single C-13 isotopologues have been measured in natural abundance for both conformers. High resolution measurements of the carboxylic deuterated isotopologues allowed for the determination of the deuterium nuclear quadrupole coupling constants. All the spectroscopic experimental parameters were compared to the ones obtained with quantum chemical methods at the MP2(fc)/aug-cc-pVTZ and B3LYP/aug-cc-pVTZ levels of calculation.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Nyckelord
- Acrylic acid
- Molecular structure
- Rotational spectroscopy
- Supersonic expansion spectroscopy
- Quantum mechanical calculations
- Molecule detection in space
- Astrochemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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