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Infrared Photodissociation Spectroscopy of C2n+1N- Anions with n = 1 – 5

MPS-Authors
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Fagiani,  Matias Ruben
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Wende,  Torsten
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford;

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Asmis,  Knut R.
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut, Universität Leipzig;

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Citation

Stanca-Kaposta, E., Schwaneberg, F., Fagiani, M. R., Wende, T., Hagemann, F., Wünschmann, A., et al. (2014). Infrared Photodissociation Spectroscopy of C2n+1N- Anions with n = 1 – 5. Zeitschrift für physikalische Chemie, 228(4-5), 351-368. doi:10.1515/zpch-2014-0507.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-92B9-0
Abstract
The gas phase vibrational spectroscopy of cryogenically cooled C2n+1N- anions with n = 1 − 5 is investigated in the spectral range of the C≡C and C≡N stretching modes (1850–2400 cm-1) by way of infrared photodissociation (IRPD) spectroscopy of messenger-tagged C2n+1N-· mD2 complexes. The IRPD spectra are assigned based on a comparison to previously reported anharmonic and harmonic CCSD(T) vibrational frequencies and intensities. Experimentally determined and predicted anharmonic vibrational transition energies lie within ± 21 cm-1. For the harmonic CCSD(T)/vqz+ vibrational frequencies a scaling factor of 0.9808 is determined, resulting in comparable absolute deviations. The influence of the D2-messenger molecules on the structure and the IRPD spectrum is found to be small. Compared to the results of previous IR matrix isolation studies additional, in particular weaker, IR-active transitions are identified.