Laboratory rotational spectrum of acrylic acid and its isotopologues in the 6-18.5 GHz and 52-74.4 GHz frequency ranges

AuthorCount:8;Funding agencies:Italian MIUR 2010ERFKXL_001; University of Bologna; China Scholarships Council (CSC)
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.

NATURVETENSKAP Fysik Atom- och molekylfysik och optik hsv//swe
NATURAL SCIENCES Physical Sciences Atom and Molecular Physics and Optics hsv//eng
Acrylic acid
Molecular structure
Rotational spectroscopy
Supersonic expansion spectroscopy
Quantum mechanical calculations
Molecule detection in space
Astrochemistry

Ingår i:Journal of Molecular Spectroscopy: Elsevier BV295, s. 37-430022-28521096-083X

Av författaren/redakt...: Calabrese, C.; Vigorito, A.; Feng, G.; Favero, L. B.; Maris, A.; Melandri, S.; visa fler...; Geppert, Wolf D.; Caminati, W.; visa färre...

Om ämnet

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.