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Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene

Gardner, Adrian M.; Tuttle, William D.; Whalley, Laura; Clayton, Andrew; Carter, Joseph H.; Wright, Timothy G.

Authors

Adrian M. Gardner adrian.gardner@nottingham.ac.uk

William D. Tuttle

Laura Whalley

Andrew Clayton

Joseph H. Carter

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



Abstract

We investigate the low-energy transitions (0–570 cm-1) of the S1 state of para-fluorotoluene (pFT) using a combination of resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy and quantum chemical calculations. By using various S1 states as intermediate levels, we obtain zero-kinetic-energy (ZEKE) spectra. The differing activity observed allows detailed assignments to be made of both the cation and S1 low-energy levels. The assignments are in line with the recently-published work on toluene from the Lawrance group [J. Chem. Phys. 143, 044313 (2015)], which considered vibration-torsion coupling in depth for the S1 state of toluene. In addition, we investigate whether two bands that occur in the range 390–420 cm-1 are the result of a Fermi resonance; we present evidence for weak coupling between various vibrations and torsions that contribute to this region. This work has led to the identification of a number of misassignments in the literature, and these are corrected.

Journal Article Type Article
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher AIP Publishing
Peer Reviewed Peer Reviewed
Volume 145
Issue 124307
APA6 Citation Gardner, A. M., Tuttle, W. D., Whalley, L., Clayton, A., Carter, J. H., & Wright, T. G. (in press). Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene. Journal of Chemical Physics, 145(124307), https://doi.org/10.1063/1.4962822
DOI https://doi.org/10.1063/1.4962822
Publisher URL http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4962822
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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