%0 Journal Article
%A Stahl, Pascal
%A Arenas, Benjamin E.
%A Zingsheim, Oliver
%A Schnell, Melanie
%A Margulès, Laurent
%A Motiyenko, Roman A.
%A Fuchs, Guido W.
%A Giesen, Thomas F.
%T Deciphering the rotational spectrum of the first excited torsional state of propylene oxide
%J Journal of molecular spectroscopy
%V 378
%@ 0022-2852
%C Orlando, Fla.
%I Academic Press
%M PUBDB-2021-01986
%P 111445
%D 2021
%X The first excited torsional state of the chiral molecule propylene oxide, CH<sub>3</sub>C<sub>2</sub>H<sub>3</sub>O, is investigated from millimeter up to sub-millimeter wavelengths (75–950 GHz). The first excited vibrational mode of propylene oxide, ν<sub>24</sub>, is analysed using the programs ERHAM and XIAM. Rotational constants and tunneling parameters are provided, and a description of the A-E splittings due to internal rotation is given. Furthermore, the potential barrier height to internal rotation, V<sub>3</sub>, is determined to be V<sub>3</sub> 0 898.6611 (894) cm <sup>−1</sup>. Our results are compared with quantum chemical calculations and literature values. We present a line list of the dense spectrum of the first excited torsional state of propylene oxide in the (sub-) millimeter range. Our results will be useful for further studies of chiral molecules in vibrationally excited states and will enable astronomers to search for rotational transitions originating from ν<sub>24</sub> of propylene oxide in interstellar space.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000660002400008
%R 10.1016/j.jms.2021.111445
%U https://bib-pubdb1.desy.de/record/457327