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Torsion and vibration-torsion levels of the S1
and ground cation electronic states of para
A. M. Gardner, A. M. Green, V. M. Tamé-Reyes, K. L. Reid, J. A. Davies, V. H. K. Wilton, and T. G. Wright, J. Chem. Phys. 140, 114038 (2014).
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L. D. Stewart, J. R. Gascooke, P. G. Sibley, and W. D. Lawrance, “Methyl torsion, low frequency vibrations and torsion-vibration states in S0 and S1 p-fluorotoluene” (unpublished).
L. D. Stewart, J. R. Gascooke, A. M. Gardner, W. D. Tuttle, T. G. Wright, and W. D. Lawrance, “Torsion-vibration interactions in the S0 and S1 states of p-fluorotoluene and the D0+ state of the p-fluorotoluene cation” (unpublished).
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W. D. Tuttle, A. M. Gardner, L. Whalley, and T. G. Wright, “The 570-1000 cm−1 region of the S1 state of p-fluorotoluene studied with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy” (unpublished).
A. M. Gardner, W. D. Tuttle, P. Groner, and T. G. Wright, “Torsions and vibration-torsions in the S1 and ground state cation of p-xylene investigated using resonance-enhanced multiphoton ionization (REMPI), zero-kinetic-energy (ZEKE) spectroscopy and a molecular symmetry group analysis” (unpublished).
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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 and zero-kinetic-energy (ZEKE) spectroscopy and quantum chemical calculations. By using various S1 states as intermediate levels, we obtain 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. R. Gascooke et al., 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.
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