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Torsions, low-frequency vibrations, and vibration–torsion (“vibtor”) levels in the m-chlorotoluene cation

Kemp, David J.; Warner, Lewis G.; Wright, Timothy G.

Authors

David J. Kemp

Lewis G. Warner

TIMOTHY WRIGHT TIM.WRIGHT@NOTTINGHAM.AC.UK
Professor of Physical and Theoretical Chemistry



Abstract

Zero-electron-kinetic-energy (ZEKE) spectra are presented for m-chlorotoluene (mClT), employing different low-lying torsional and vibration–torsional (“vibtor”) levels of the S1 state as intermediates. The adiabatic ionization energy is determined to be 71 319 cm−1 ± 5 cm−1 (8.8424 ± 0.0006 eV). It is found that the activity in the ZEKE spectra varies greatly for different levels and is consistent with the assignments of the S1 levels of m-fluorotoluene (mFT) deduced in the recent fluorescence study of Stewart et al. [J. Chem. Phys. 150, 174303 (2019)] and the ZEKE study from Kemp et al. [J. Chem. Phys. 151, 084311 (2019)]. As with mFT, the intensities in the ZEKE spectra of mClT are consistent with a phase change in the torsional potential upon ionization, allowing a large number of torsions and vibtor levels to be observed for the cation. Vibration-induced modifications of the torsional potential are discussed. Calculated vibrational wavenumbers for the S0, S1, and D0+ states are also presented.

Citation

Kemp, D. J., Warner, L. G., & Wright, T. G. (2020). Torsions, low-frequency vibrations, and vibration–torsion (“vibtor”) levels in the m-chlorotoluene cation. Journal of Chemical Physics, 152(6), https://doi.org/10.1063/1.5142992

Journal Article Type Article
Acceptance Date Jan 28, 2020
Online Publication Date Feb 13, 2020
Publication Date Feb 14, 2020
Deposit Date Feb 14, 2020
Publicly Available Date Nov 30, -0001
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher AIP Publishing
Peer Reviewed Peer Reviewed
Volume 152
Issue 6
Article Number 064303
DOI https://doi.org/10.1063/1.5142992
Public URL https://nottingham-repository.worktribe.com/output/3959857
Publisher URL https://aip.scitation.org/doi/10.1063/1.5142992
Additional Information This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Torsions, low-frequency vibrations, and vibration–torsion (“vibtor”) levels in the m-chlorotoluene cation David J. Kemp, Lewis G. Warner, and Timothy G. Wright. The Journal of Chemical Physics 152:6 and may be found at https://aip.scitation.org/doi/10.1063/1.5142992

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