Universität zu Köln

Stahl, Pascal, Arenas, Benjamin E. ORCID: 0000-0001-9471-778X, Zingsheim, Oliver, Schnell, Melanie, Margules, Laurent, Motiyenko, Roman A., Fuchs, Guido W. and Giesen, Thomas F. (2021). Deciphering the rotational spectrum of the first excited torsional state of propylene oxide. J. Mol. Spectrosc., 378. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE. ISSN 1096-083X

Full text not available from this repository.

Abstract

The first excited torsional state of the chiral molecule propylene oxide, CH3C2H3O, is investigated from millimeter up to sub-millimeter wavelengths (75-950 GHz). The first excited vibrational mode of propylene oxide, upsilon(24), 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-3, is determined to be V-3 = 898.6611 (894) cm(-1). 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 upsilon(24) of propylene oxide in interstellar space. (C) 2021 Elsevier Inc. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Stahl, Pascal UNSPECIFIED UNSPECIFIED UNSPECIFIED Arenas, Benjamin E. UNSPECIFIED orcid.org/0000-0001-9471-778X UNSPECIFIED Zingsheim, Oliver UNSPECIFIED UNSPECIFIED UNSPECIFIED Schnell, Melanie UNSPECIFIED UNSPECIFIED UNSPECIFIED Margules, Laurent UNSPECIFIED UNSPECIFIED UNSPECIFIED Motiyenko, Roman A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Fuchs, Guido W. UNSPECIFIED UNSPECIFIED UNSPECIFIED Giesen, Thomas F. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-593273
DOI:	10.1016/j.jms.2021.111445
Journal or Publication Title:	J. Mol. Spectrosc.
Volume:	378
Date:	2021
Publisher:	ACADEMIC PRESS INC ELSEVIER SCIENCE
Place of Publication:	SAN DIEGO
ISSN:	1096-083X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language INTERNAL-ROTATION; ETHYLENE-OXIDE; MICROWAVE; SPECTROSCOPY; MILLIMETER; SUBMILLIMETER; MOLECULES; BARRIER; ACETONE; ETHER Multiple languages Physics, Atomic, Molecular & Chemical; Spectroscopy Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/59327