Universität zu Köln

Bruenken, Sandra, Lipparini, Filippo ORCID: 0000-0002-4947-3912, Stoffels, Alexander, Jusko, Pavol, Redlich, Britta, Gauss, Juergen and Schlemmer, Stephan ORCID: 0000-0002-1421-7281 (2019). Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C3H+, HC3H+, and c-C3H2+: Structures, Isomers, and the Influence of Ne-Tagging. J. Phys. Chem. A, 123 (37). S. 8053 - 8063. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5215

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Abstract

We report the first gas-phase vibrational spectra of the hydrocarbon ions C3H+ and C3H2+. The ions were produced by electron impact ionization of allene. Vibrational spectra of the mass-selected ions tagged with Ne were recorded using infrared predissociation spectroscopy in a cryogenic ion trap instrument using the intense and widely tunable radiation of a free electron laser. Comparison of high-level quantum chemical calculations and resonant depletion measurements revealed that the C3H+ ion is exclusively formed in its most stable linear isomeric form, whereas two isomers were observed for C3H2+. Bands of the energetically favored cyclic c-C3H2+ are in excellent agreement with calculated anharmonic frequencies, whereas for the linear open-shell HCCCH+ ((2)Pi(g)) a detailed theoretical description of the spectrum remains challenging because of Renner-Teller and spin-orbit interactions. Good agreement between theory and experiment, however, is observed for the frequencies of the stretching modes for which an anharmonic treatment was possible. In the case of linear l-C3H+, small but non-negligible effects of the attached Ne on the ion fundamental band positions and the overall spectrum were found.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Bruenken, Sandra UNSPECIFIED UNSPECIFIED UNSPECIFIED Lipparini, Filippo UNSPECIFIED orcid.org/0000-0002-4947-3912 UNSPECIFIED Stoffels, Alexander UNSPECIFIED UNSPECIFIED UNSPECIFIED Jusko, Pavol UNSPECIFIED UNSPECIFIED UNSPECIFIED Redlich, Britta UNSPECIFIED UNSPECIFIED UNSPECIFIED Gauss, Juergen UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-141131
DOI:	10.1021/acs.jpca.9b06176
Journal or Publication Title:	J. Phys. Chem. A
Volume:	123
Number:	37
Page Range:	S. 8053 - 8063
Date:	2019
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1520-5215
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics I
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; INFRARED-SPECTROSCOPY; ENERGY GRADIENTS; ION-TRAP; CHEMISTRY; ATOMS; C3H; PHOTOIONIZATION; DERIVATIVES Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/14113