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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. (2019). Unravelling overlaps and torsion-facilitated coupling using two-dimensional laser-induced fluorescence. Molecular Physics, 117(21), 3011-3026. https://doi.org/10.1080/00268976.2018.1554865

Two-dimensional laser-induced fluorescence (2D-LIF) spectroscopy is employed to identify contributions to fluorescence excitation spectra that arise from both overlapping bands and coupling between zero-order states (ZOSs). Evidence is found for the... Read More about Unravelling overlaps and torsion-facilitated coupling using two-dimensional laser-induced fluorescence.

Reactivity of the O2+·(H2O)n and NO+·(H2O)n cluster ions in the D-region of the ionosphere (2018)
Journal Article
Sharma, S., Wright, T. G., & Besley, N. A. (2018). Reactivity of the O2+·(H2O)n and NO+·(H2O)n cluster ions in the D-region of the ionosphere. Physical Chemistry Chemical Physics, 20(40), 25931-25938. https://doi.org/10.1039/c8cp05681a

The protonated water clusters present in the D-region of the ionosphere have been postulated to be formed from cluster ions such as O2+·(H2O)n and NO+·(H2O)n, although the detailed mechanism of the underlying reactions is not understood. Second order... Read More about Reactivity of the O2+·(H2O)n and NO+·(H2O)n cluster ions in the D-region of the ionosphere.

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 about Identifying complex Fermi resonances in p-difluorobenzene using zero-electron-kinetic-energy (ZEKE) spectroscopy.

Hybridization and covalency in the Group 2 and Group 12 metal cation/rare gas complexes (2018)
Journal Article
Tuttle, W., Harris, J., Zheng, Y., Breckenridge, W., & Wright, T. (2018). Hybridization and covalency in the Group 2 and Group 12 metal cation/rare gas complexes. Journal of Physical Chemistry A, doi:10.1021/acs.jpca.8b07139. ISSN 1089-5639

We provide a consistent set of interaction energy curves for the Group 2 (IIA) and Group 12 (IIB) metal cation/rare gas complexes, M+-RG, where M+= Be+–Ra+ and Zn+–Hg+; and RG = He–Rn. We report spectroscopic constants derived from these, compare the... Read More about Hybridization and covalency in the Group 2 and Group 12 metal cation/rare gas complexes.

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. (2019). Effects of symmetry, methyl groups and serendipity on intramolecular vibrational energy dispersal. Physical Chemistry Chemical Physics, 21(26), 14133-14152. https://doi.org/10.1039/C8CP02757A

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 about Effects of symmetry, methyl groups and serendipity on intramolecular vibrational energy dispersal.

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, https://doi.org/10.1039/C8CP01274A

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 about Vibrations of the p-chlorofluorobenzene cation.

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, https://doi.org/10.1016/j.jms.2018.02.002

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 about Consistent assignment of the vibrations of symmetric and asymmetric meta-disubstituted benzenes.

Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters (2018)
Journal Article
Linton, K. A., Wright, T. G., & Besley, N. A. (2018). Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, 376(2115), Article 20170152

Quantum chemical methods including Møller-Plesset perturbation (MP2) theory and density functional theory (DFT) have been used to study the structure, spectroscopy and reactivity of NO+.(H2O)n=1−5 clusters. MP2/6-311++G** calculations are shown to de... Read More about Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters.

Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients (2018)
Journal Article
Tuttle, W. D., Thorington, R. L., Viehland, L. A., Breckenridge, W., & Wright, T. G. (2018). Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, 376(2115), Article 20170156. https://doi.org/10.1098/rsta.2017.0156

Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne–Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each int... Read More about Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients.

Direct observation of vibrational energy dispersal: Via methyl torsions (2018)
Journal Article
Gardner, A. M., Tuttle, W. D., Whalley, L. E., & Wright, T. G. (2018). Direct observation of vibrational energy dispersal: Via methyl torsions. Chemical Science, 9(8), 2270-2283. https://doi.org/10.1039/c7sc05309f

© 2018 The Royal Society of Chemistry. 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... Read More about Direct observation of vibrational energy dispersal: Via methyl torsions.