University of Illinois Urbana-Champaign

A Vibrational Action Spectroscopic Study Of The Renner-teller And Spin-orbit Affected Cyanoacetylene Radical Cation Hc3n+ (2π)

Steenbakkers, Kim

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RI03_1.pptx
5947.pdf

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https://hdl.handle.net/2142/116970

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Title
A Vibrational Action Spectroscopic Study Of The Renner-teller And Spin-orbit Affected Cyanoacetylene Radical Cation Hc3n+ (2π)
Author(s)
Steenbakkers, Kim
Contributor(s)
  • Brünken, Sandra
  • Redlich, Britta
  • Groenenboom, Gerrit
  • Marimuthu, Aravindh Nivas
Issue Date
2022-06-23
Keyword(s)
Mini-symposium: Benchmarking in Spectroscopy
Abstract
The linear radical cation of cyanoacetylene, HC$_{3}$N$^{+}$ ($^{2}$$\Pi$), is of fundamental spectroscopic interest due to its strong spin-orbit and Renner-Teller interactions, which have been investigated previously in several high-resolution photoelectron spectroscopic (PES) studies\footnote{Dai, Z. Sun, W. Wang, J. Mo, Y., J. Chem. Phys. \textbf{2015}, 143, (5), 054301.}$^{,}$\footnote{Desrier, A. Romanzin, C. Lamarre, N. Alcaraz, C. Gans, B. Gauyacq, D. Liévin, J. Boyé-Péronne, S., J. Chem. Phys. \textbf{2016}, 145, (23), 234310.}$^{,}$\footnote{Gans, B. Lamarre, N. Broquier, M. Liévin, J. Boyé-Péronne, S., J. Chem. Phys. \textbf{2016}, 145, (23), 234309.}. Here, we present the first broadband vibrational action spectroscopic investigation of this ion through the infrared pre-dissociation (IRPD) method using a Ne tag. Experiments have been performed using the FELion cryogenic ion trap instrument in combination with the Free Electron Lasers for Infrared eXperiments (FELIX) Laboratory at the Radboud University (Nijmegen, The Netherlands)\footnote{Jusko, P. Brünken, S. Asvany, O. Thorwirth, S. Stoffels, A. van der Meer, L. Berden, G. Redlich, B. Oomens, J. Schlemmer, S., Faraday Discuss. \textbf{2019}, 217, 172-202.}. The vibronic splitting patterns of the 3 interacting bending modes (\nub{5},\nub{6},\nub{7}), ranging from 180-1600 cm$^{-1}$, could be fully resolved revealing several bands that were previously unobserved. The associated Renner-Teller and cross-coupling constants were determined by fitting an effective Hamiltonian to the experimental data, and the obtained spectroscopic constants were in reasonable agreement with previous studies of the HC$_{3}$N$^{+}$ ion. The influence of the attached Ne atom on the infrared spectrum was investigated by \emph{ab initio} calculations at the CCSD(T) level of theory, showing that the discrepancies between the IRPD and PES data can be explained by the effect of the Ne binding.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116970
DOI
https://doi.org/10.15278/isms.2022.RI03
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY