Gas-phase vibrational spectroscopy of the hydrocarbon cations l-C3H+, HC3H+, 
and c-C3H2+: structures, isomers, and the influence of Ne-Tagging

Brünken, Sandra; Lipparini, Filippo; Stoffels, Alexander; Jusko, Pavol; Redlich, Britta; Gauss, Jürgen; Schlemmer, Stephan

doi:10.1021/acs.jpca.9b06176

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Gas-phase vibrational spectroscopy of the hydrocarbon cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: structures, isomers, and the influence of Ne-Tagging

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Jusko, Pavol
Center for Astrochemical Studies at MPE, MPI for Extraterrestrial Physics, Max Planck Society;

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Citation

Brünken, S., Lipparini, F., Stoffels, A., Jusko, P., Redlich, B., Gauss, J., et al. (2019). Gas-phase vibrational spectroscopy of the hydrocarbon cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: structures, isomers, and the influence of Ne-Tagging. Journal of Physical Chemistry A, 123(37), 8053-8062. doi:10.1021/acs.jpca.9b06176.

Cite as: https://hdl.handle.net/21.11116/0000-0005-4B7F-A

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⁺ (²Π_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.