Universität zu Köln

Mueller, Holger S. P., Thorwirth, Sven ORCID: 0000-0001-8200-6710 and Lewen, Frank (2020). Rotational spectroscopy of singly C-13 substituted isotopomers of propyne and determination of a semi-empirical equilibrium structure. J. Mol. Struct., 1207. AMSTERDAM: ELSEVIER. ISSN 1872-8014

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Abstract

Submillimeter spectra of three isotopomers of propyne containing one C-13 atom were recorded in natural isotopic composition in the region of 426 GHz-785 GHz. Additional measurements were carried out near 110 GHz. Combining these with earlier data resulted in greatly improved spectroscopic parameters which permit reliable extrapolations up to about 1.5 THz. Coupled cluster quantum-chemical calculations were carried out in order to assess the differences between equilibrium and ground state rotational parameters of these and many other isotopic species to evaluate semi-empirical equilibrium structural parameters. In addition, we estimated the main spectroscopic parameters of the isotopomers of propyne with two C-13 atoms, which have not yet been studied in the laboratory, but which may be detectable in astronomical sources with a large amount of C-13 compared to the dominant C-12. (C) 2020 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Mueller, Holger S. P. UNSPECIFIED UNSPECIFIED UNSPECIFIED Thorwirth, Sven UNSPECIFIED orcid.org/0000-0001-8200-6710 UNSPECIFIED Lewen, Frank UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-334407
DOI:	10.1016/j.molstruc.2020.127769
Journal or Publication Title:	J. Mol. Struct.
Volume:	1207
Date:	2020
Publisher:	ELSEVIER
Place of Publication:	AMSTERDAM
ISSN:	1872-8014
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language SYMMETRIC TOP MOLECULES; LOW-LYING STATES; METHYL CYANIDE; VIBRATIONAL POLYADS; TEMPERATURE PROBE; MICROWAVE-SPECTRA; BASIS-SETS; CH3CCH; ACETYLENE; METHYLDIACETYLENE Multiple languages Chemistry, Physical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/33440