Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene
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...
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| Format: | Article |
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American Institute of Physics
2016
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| Online Access: | https://eprints.nottingham.ac.uk/36237/ |
| _version_ | 1848795248236429312 |
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| author | Gardner, Adrian M. Tuttle, William D. Whalley, Laura Clayton, Andrew Carter, Joseph H. Wright, Timothy G. |
| author_facet | Gardner, Adrian M. Tuttle, William D. Whalley, Laura Clayton, Andrew Carter, Joseph H. Wright, Timothy G. |
| author_sort | Gardner, Adrian M. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:29:04Z |
| format | Article |
| id | nottingham-36237 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:29:04Z |
| publishDate | 2016 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-362372020-05-04T18:09:36Z https://eprints.nottingham.ac.uk/36237/ 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. 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. American Institute of Physics 2016-09-26 Article PeerReviewed Gardner, Adrian M., Tuttle, William D., Whalley, Laura, Clayton, Andrew, Carter, Joseph H. and Wright, Timothy G. (2016) Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene. Journal of Chemical Physics, 145 (124307). pp. 1-23. ISSN 1089-7690 http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4962822 doi:10.1063/1.4962822 doi:10.1063/1.4962822 |
| spellingShingle | Gardner, Adrian M. Tuttle, William D. Whalley, Laura Clayton, Andrew Carter, Joseph H. Wright, Timothy G. Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene |
| title | Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene |
| title_full | Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene |
| title_fullStr | Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene |
| title_full_unstemmed | Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene |
| title_short | Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene |
| title_sort | torsion and vibration-torsion levels of the s1 and ground cation electronic states of para-fluorotoluene |
| url | https://eprints.nottingham.ac.uk/36237/ https://eprints.nottingham.ac.uk/36237/ https://eprints.nottingham.ac.uk/36237/ |