Universität zu Köln

Giesen, Thomas F., Harding, Michael E., Gauss, Juergen, Grabow, Jens-Uwe ORCID: 0000-0002-2663-8091 and Mueller, Holger S. P. (2020). Determination of accurate rest frequencies and hyperfine structure parameters of cyanobutadiyne, HC5N. J. Mol. Spectrosc., 371. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE. ISSN 1096-083X

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Abstract

Very accurate transition frequencies of HC5N were determined between 5.3 and 21.4 GHz with a Fourier transform microwave spectrometer. The molecules were generated by passing a mixture of HC3N and C2H2 highly diluted in neon through a discharge valve followed by supersonic expansion into the Fabry-Perot cavity of the spectrometer. The accuracies of the data permitted us to improve the experimental N-14 nuclear quadrupole coupling parameter considerably and the first experimental determination of the N-14 nuclear spin-rotation parameter. The transition frequencies are also well suited to determine in astronomical observations the local speed of rest velocities in molecular clouds with high fidelity. The same setup was used to study HC7N, albeit with modest improvement of the experimental N-14 nuclear quadrupole coupling parameter. Quantum chemical calculations were carried out to determine N-14 nuclear quadrupole and spin-rotation coupling parameters of HC5N, HC7N, and related molecules. These calculations included evaluation of vibrational and relativistic corrections to the non-relativistic equilibrium quadrupole coupling parameters; their considerations improved the agreement between calculated and experimental values substantially. (C) 2020 Elsevier Inc. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Giesen, Thomas F. UNSPECIFIED UNSPECIFIED UNSPECIFIED Harding, Michael E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Gauss, Juergen UNSPECIFIED UNSPECIFIED UNSPECIFIED Grabow, Jens-Uwe UNSPECIFIED orcid.org/0000-0002-2663-8091 UNSPECIFIED Mueller, Holger S. P. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-334710
DOI:	10.1016/j.jms.2020.111303
Journal or Publication Title:	J. Mol. Spectrosc.
Volume:	371
Date:	2020
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 CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ROTATIONAL TRANSITION FREQUENCIES; COUPLED-CLUSTER CALCULATIONS; ANALYTIC 1ST DERIVATIVES; MILLIMETER-WAVE SPECTRUM; LAMB-DIP SPECTRUM; EQUILIBRIUM STRUCTURE; TRIPLE EXCITATIONS; MICROWAVE-SPECTRUM Multiple languages Physics, Atomic, Molecular & Chemical; Spectroscopy Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/33471