Microwave spectroscopy of planar and quasi-planar organic molecules: Indole and 1,2,3,4-tetrahydroquinoline

•The ground states of heterocyclic organic molecules were investigated.•The rotational data were corrected and re-analysed.•The molecular constants of indole and 1,2,3,4-tetrahydroquinoline are presented.•The DFT calculations were performed for both molecules. In this study, 3179 and 3813 rotational...

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Bibliographic Details
Published in:Journal of quantitative spectroscopy & radiative transfer 2020-07, Vol.249, p.107033, Article 107033
Main Authors: Nesvadba, Radim, Vávra, Karel, Luková, Kateřina, Kania, Patrik, Koucký, Jan, Urban, Štěpán
Format: Article
Language:English
Subjects:
1,2,3,4-tetrahydroquinoline
DFT
Ground state
High resolution
Indole
Spectral analysis
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Summary:•The ground states of heterocyclic organic molecules were investigated.•The rotational data were corrected and re-analysed.•The molecular constants of indole and 1,2,3,4-tetrahydroquinoline are presented.•The DFT calculations were performed for both molecules. In this study, 3179 and 3813 rotational transition frequencies for indole and 1,2,3,4-tetrahydroquinoline, respectively, were analyzed using the PGOPHER software. In both analyses, all the matrix elements of the sextic rotational Hamiltonians were fitted simultaneously to the hyperfine quadrupole terms. The global fits of all the transition frequencies provided the most precise ground state molecular parameters for both molecules, so far. The presented experimental results are in concordance with the density functional theory calculations. [Display omitted]
ISSN:0022-4073
1879-1352
DOI:10.1016/j.jqsrt.2020.107033