Research Repository

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Unravelling overlaps and torsion-facilitated coupling using two-dimensional laser-induced fluorescence (2018)
Journal Article
Kemp, D. J., Gardner, A. M., Tuttle, W. D., & Wright, T. G. (2018). Unravelling overlaps and torsion-facilitated coupling using two-dimensional laser-induced fluorescence. Molecular Physics, 1-16. doi:10.1080/00268976.2018.1554865

Two-dimensional laser-induced fluorescence (2D-LIF) spectroscopy is employed to identify contributionstofluorescenceexcitationspectrathatarisefrombothoverlappingbandsandcoupling betweenzero-orderstates(ZOSs).Evidenceisfoundfortheroleoftorsionalmotion... Read More

Identifying complex Fermi resonances in p-difluorobenzene using zero-electron-kinetic-energy (ZEKE) spectroscopy (2018)
Journal Article
Kemp, D. J., Gardner, A. M., Tuttle, W. D., Midgley, J., Reid, K. L., & Wright, T. G. (2018). Identifying complex Fermi resonances in p-difluorobenzene using zero-electron-kinetic-energy (ZEKE) spectroscopy. Journal of Chemical Physics, 149(9), (094301). doi:10.1063/1.5045544. ISSN 0021-9606

The vibrations of the ground state cation (X ̃2B2g) of para-difluorobenzene (pDFB) have been investigated using zero-electron-kinetic-energy (ZEKE) spectroscopy. A comprehensive set of ZEKE spectra were recorded via different vibrational levels of th... Read More

Effects of symmetry, methyl groups and serendipity on intramolecular vibrational energy dispersal (2018)
Journal Article
Tuttle, W. D., Gardner, A. M., Whalley, L. E., Kemp, D. J., & Wright, T. G. (in press). Effects of symmetry, methyl groups and serendipity on intramolecular vibrational energy dispersal. Physical Chemistry Chemical Physics, doi:10.1039/C8CP02757A. ISSN 1463-9076

We consider two key parameters that have been proposed to be important for vibrational energy delocalization, closely related to intramolecular vibrational redistribution (IVR), in molecules. These parameters are the symmetry of the molecule, and the... Read More

Vibrations of the p-chlorofluorobenzene cation (2018)
Journal Article
Kemp, D. J., Whalley, L. E., Tuttle, W. D., Gardner, A. M., Speake, B. T., & Wright, T. G. (in press). Vibrations of the p-chlorofluorobenzene cation. Physical Chemistry Chemical Physics, doi:10.1039/C8CP01274A. ISSN 1463-9076

The vibrations of the ground state cation (X2B1) of para-chlorofluorobenzene (pClFB) have been investigated using zero-electron-kinetic-energy (ZEKE) spectroscopy. ZEKE spectra were recorded using different vibrational levels of the S1 state as inter... Read More

Consistent assignment of the vibrations of symmetric and asymmetric meta-disubstituted benzenes (2018)
Journal Article
Kemp, D. J., Tuttle, W. D., Jones, F. M., Gardner, A. M., Andrejeva, A., Wakefield, J. C., & Wright, T. G. (in press). Consistent assignment of the vibrations of symmetric and asymmetric meta-disubstituted benzenes. Journal of Molecular Spectroscopy, 346, doi:10.1016/j.jms.2018.02.002. ISSN 0022-2852

The assignment of vibrational structure in spectra gives valuable insights into geometric and electronic structure changes upon electronic excitation or ionization; particularly when such information is available for families of molecules. We give a... Read More

Direct observation of vibrational energy dispersal via methyl torsions (2018)
Journal Article
Gardner, A. M., Tuttle, W. D., Whalley, L. E., & Wright, T. G. (in press). Direct observation of vibrational energy dispersal via methyl torsions. Chemical Science, doi:10.1039/C7SC05309F. ISSN 2041-6520

Explicit evidence for the role of methyl rotor levels in promoting energy dispersal is reported. A set of coupled zero-order vibration/vibration-torsion (vibtor) levels in the S1 state of para-fluorotoluene (pFT) are investigated. Two-dimensional las... Read More

Consistent assignment of the vibrations of symmetric and asymmetric ortho-disubstituted benzenes (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., Andrejeva, A., Kemp, D., Wakefield, J. C., & Wright, T. G. (in press). Consistent assignment of the vibrations of symmetric and asymmetric ortho-disubstituted benzenes. Journal of Molecular Spectroscopy, 344, doi:10.1016/j.jms.2017.10.011. ISSN 0022-2852

The form of molecular vibrations, and changes in these, give valuable insights into geometric and electronic structure upon electronic excitation or ionization, and within families of molecules. Here, we give a description of the phenyl-ring-localize... Read More

Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., & Wright, T. G. (in press). Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene. Chemical Physics Letters, doi:10.1016/j.cplett.2017.07.008. ISSN 0009-2614

The S1 ← S0 (A ~ 1B2 ← X~ 1A1) electronic transition of para-chlorofluorobenzene has been investigated using resonance-enhanced multiphoton ionization (REMPI) spectroscopy. Assignment of the vibrational structure has been achieved by comparison with... Read More

Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene (2016)
Journal Article
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), doi:10.1063/1.4962822. ISSN 0021-9606

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.... Read More

Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules (2016)
Journal Article
Andrejeva, A., Gardner, A. M., Tuttle, W. D., & Wright, T. G. (2016). Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules. Journal of Molecular Spectroscopy, doi:10.1016/j.jms.2016.02.004. ISSN 0022-2852

We give a description of the phenyl-ring-localized vibrational modes of the ground states of the para-disubstituted benzene molecules including both symmetric and asymmetric cases. In line with others, we quickly conclude that the use of Wilson mode... Read More

Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn) (2015)
Journal Article
Andrejeva, A., Gardner, A. M., Graneek, J. B., Breckenridge, W., & Wright, T. G. (2015). Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn). Journal of Physical Chemistry A, 119(23), doi:10.1021/jp511817g. ISSN 1089-5639

Ab initio calculations were employed to investigate M+ RG2 species, where M+ = Ca, Sr, Ba and Ra and RG= He–Rn. Geometries have been optimized, and cuts through the potential energy surfaces containing each global minimum have been calculated at the... Read More

Vibrations of the low energy states of toluene ( X(1-A-1) and A(1-B-2) and the toluene cation (X+(2-B-1) (2013)
Journal Article
Gardner, A. M., Green, A. M., Tamé-Reyes, V. M., Wilton, V. H., & Wright, T. G. (2013). Vibrations of the low energy states of toluene ( X(1-A-1) and A(1-B-2) and the toluene cation (X+(2-B-1). Journal of Chemical Physics, 138(13), doi:10.1063/1.4796204. ISSN 0021-9606

We commence by presenting an overview of the assignment of the vibrational frequencies of the toluene molecule in its ground (S0) state. The assignment given is in terms of a recently-proposed nomenclature, which allows the ring-localized vibrations... Read More