Universität zu Köln

Asvany, Oskar, Markus, Charles R., Salomon, Thomas, Schmid, Philipp C., Banhatti, Shreyak, Bruenken, Sandra, Lipparini, Filippo ORCID: 0000-0002-4947-3912, Gauss, Juergen and Schlemmer, Stephan (2020). High-resolution rovibrational spectroscopy of c-C3H2+: The v(7) C-H antisymmetric stretching band. J. Mol. Struct., 1214. AMSTERDAM: ELSEVIER. ISSN 1872-8014

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Abstract

The v(7) antisymmetric CeH stretching fundamental of c-C3H2+ has been characterized in a cryogenic 22pole ion trap by a novel type of action spectroscopy, in which the rovibrational excitation of c-C3H2+ is detected as a slowing down of the low-temperature reaction c-C3H2+ + H-2 -> C3H3+ + H. Ninety-one rovibrational transitions with partly resolved fine structure doublets were measured in high resolution. Supported by high-level quantum chemical calculations, spectroscopic parameters were determined by fitting the observed lines with an effective Hamiltonian for an asymmetric rotor in a doublet electronic ground state, (X) over tilde (2)A(1), yielding a band origin at 3113.6400(3) cm(-1). Based on these spectroscopic parameters, the rotational spectrum of this astronomically important molecule is predicted. (C) 2020 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Asvany, Oskar UNSPECIFIED UNSPECIFIED UNSPECIFIED Markus, Charles R. UNSPECIFIED UNSPECIFIED UNSPECIFIED Salomon, Thomas UNSPECIFIED UNSPECIFIED UNSPECIFIED Schmid, Philipp C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Banhatti, Shreyak UNSPECIFIED UNSPECIFIED UNSPECIFIED Bruenken, Sandra UNSPECIFIED UNSPECIFIED UNSPECIFIED Lipparini, Filippo UNSPECIFIED orcid.org/0000-0002-4947-3912 UNSPECIFIED Gauss, Juergen UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-323283
DOI:	10.1016/j.molstruc.2020.128023
Journal or Publication Title:	J. Mol. Struct.
Volume:	1214
Date:	2020
Publisher:	ELSEVIER
Place of Publication:	AMSTERDAM
ISSN:	1872-8014
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ION-TRAP; C3H; CHEMISTRY; CCSD(T); ATOMS; BORON Multiple languages Chemistry, Physical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/32328