TY  - JOUR
AU  - Stahl, Pascal
AU  - Arenas, Benjamin E.
AU  - Zingsheim, Oliver
AU  - Schnell, Melanie
AU  - Margulès, Laurent
AU  - Motiyenko, Roman A.
AU  - Fuchs, Guido W.
AU  - Giesen, Thomas F.
TI  - Deciphering the rotational spectrum of the first excited torsional state of propylene oxide
JO  - Journal of molecular spectroscopy
VL  - 378
SN  - 0022-2852
CY  - Orlando, Fla.
PB  - Academic Press
M1  - PUBDB-2021-01986
SP  - 111445
PY  - 2021
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000660002400008
DO  - DOI:10.1016/j.jms.2021.111445
UR  - https://bib-pubdb1.desy.de/record/457327
ER  -