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Interactions in coinage-metal/ligand complexes, CM–L, and their cations (CM = Cu, Ag, Au; L = CO, N2 and H2) (2022)
Journal Article
Davies, A. R., Azim, H., & Wright, T. G. (2023). Interactions in coinage-metal/ligand complexes, CM–L, and their cations (CM = Cu, Ag, Au; L = CO, N2 and H2). Molecular Physics, 121(7-8), Article e2101956. https://doi.org/10.1080/00268976.2022.2101956

The CM–L and CM+–L complexes for the three coinage metals, CM = Cu, Ag and Au interacting with three key ligands, L = CO, N2 and H2, are investigated. Calculations are undertaken using various quantum chemical methods to ascertain the equilibrium geo... Read More about Interactions in coinage-metal/ligand complexes, CM–L, and their cations (CM = Cu, Ag, Au; L = CO, N2 and H2).

Spectroscopy of N-methylpyrrole-RG (RG = Ar, Kr) complexes: First excited neutral and ground cationic states (2022)
Journal Article
Davies, A. R., Haynes, J. T., & Wright, T. G. (2022). Spectroscopy of N-methylpyrrole-RG (RG = Ar, Kr) complexes: First excited neutral and ground cationic states. Chemical Physics Letters, 803, Article 139800. https://doi.org/10.1016/j.cplett.2022.139800

N-methylpyrrole-RG (RG = Ar, Kr) complexes are investigated using resonance-enhanced multiphoton ionization (REMPI) and zero-electron-kinetic-energy (ZEKE) spectroscopy. The RG atom makes the electronic transition to the S1 state allowed, and the REM... Read More about Spectroscopy of N-methylpyrrole-RG (RG = Ar, Kr) complexes: First excited neutral and ground cationic states.

Interactions of Si+(2PJ) and Ge+ (2PJ) with rare gas atoms (He–Rn): interaction potentials, spectroscopy, and ion transport coefficients (2022)
Journal Article
Davies, A. R., Cranney, A., Viehland, L. A., & Wright, T. G. (2022). Interactions of Si+(2PJ) and Ge+ (2PJ) with rare gas atoms (He–Rn): interaction potentials, spectroscopy, and ion transport coefficients. Physical Chemistry Chemical Physics, 24(11), 7144-7163. https://doi.org/10.1039/d1cp05710c

Accurate interatomic potentials were calculated for the interaction of a singly-charged silicon cation, Si+, with a single rare gas atom, RG (RG = Kr–Rn), as well as a singly-charged germanium cation, Ge+, with a single rare gas atom, RG (RG = He–Rn)... Read More about Interactions of Si+(2PJ) and Ge+ (2PJ) with rare gas atoms (He–Rn): interaction potentials, spectroscopy, and ion transport coefficients.

Comment on “Electronic, vibrational and torsional couplings in N-methylpyrrole: Ground, first excited and cation states” [J. Chem. Phys. 154, 224305 (2021)] (2021)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2021). Comment on “Electronic, vibrational and torsional couplings in N-methylpyrrole: Ground, first excited and cation states” [J. Chem. Phys. 154, 224305 (2021)]. Journal of Chemical Physics, 155(11), Article 117101. https://doi.org/10.1063/5.0063264

Two-color (1 + 1) zero-electron-kinetic-energy (ZEKE) and photoionization efficiency (PIE) spectra are reported via different levels in the S1S0 (A˜1A2 X˜1A1) one-photon transition of jet-cooled N-methylpyrrole. The laser radiation is produced using... Read More about Comment on “Electronic, vibrational and torsional couplings in N-methylpyrrole: Ground, first excited and cation states” [J. Chem. Phys. 154, 224305 (2021)].

Unpicking vibration-vibration and vibration-torsion interactions in m-fluorotoluene (2021)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2021). Unpicking vibration-vibration and vibration-torsion interactions in m-fluorotoluene. Journal of Molecular Spectroscopy, 381, Article 111522. https://doi.org/10.1016/j.jms.2021.111522

Two-dimensional laser-induced fluorescence (2D-LIF) spectra are reported for a set of features in the S1 ↔ S0 electronic spectrum of m-fluorotoluene. Two transitions previously assigned to fundamentals are reassigned in the present work. The main rea... Read More about Unpicking vibration-vibration and vibration-torsion interactions in m-fluorotoluene.

Electronic, vibrational, and torsional couplings in N-methylpyrrole: Ground, first excited, and cation states (2021)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2021). Electronic, vibrational, and torsional couplings in N-methylpyrrole: Ground, first excited, and cation states. Journal of Chemical Physics, 154(22), Article 224305. https://doi.org/10.1063/5.0050654

The electronic spectrum associated with the S1 ← S0 (Ã1A2←X̃1A1) one-photon transition of jet-cooled N-methylpyrrole is investigated using laser-induced fluorescence (LIF) and (1 + 1) resonance-enhanced multiphoton ionization (REMPI) spectroscopy; in... Read More about Electronic, vibrational, and torsional couplings in N-methylpyrrole: Ground, first excited, and cation states.

Vibrations of pyrrole, N-substituted pyrroles, and their cations (2021)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2021). Vibrations of pyrrole, N-substituted pyrroles, and their cations. Journal of Molecular Spectroscopy, 376, Article 111410. https://doi.org/10.1016/j.jms.2020.111410

The vibrations of pyrrole, N-deuteropyrrole, N-fluoropyrrole, N-aminopyrrole and N-methylpyrrole are studied. The evolution of the vibrational wavenumbers of pyrrole is examined, as the mass of the nitrogen-bonded hydrogen atom is artificially increa... Read More about Vibrations of pyrrole, N-substituted pyrroles, and their cations.

Torsions of N-methylpyrrole and its cation (2020)
Journal Article
Wright, T. G., Davies, A. R., & Kemp, D. J. (2021). Torsions of N-methylpyrrole and its cation. Chemical Physics Letters, 763, Article 138227. https://doi.org/10.1016/j.cplett.2020.138227

Torsional levels in N-methylpyrrole are investigated in the ground (S0) and first excited (S1) neutral states using two-dimensional laser-induced fluorescence (2D-LIF), and in the ground state cation (D0+) using zero-electron-kinetic-energy (ZEKE) sp... Read More about Torsions of N-methylpyrrole and its cation.

Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m -fluorotoluene: Can meta and para substitution be directly compared? (2020)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2020). Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m -fluorotoluene: Can meta and para substitution be directly compared?. AIP Advances, 10(12), Article 125206. https://doi.org/10.1063/5.0032146

Coupling between vibrations, and between vibrations and torsions - a generalization of intramolecular vibrational redistribution (IVR) - provides routes to internal energy delocalization, which can stabilize molecules following photoexcitation. Follo... Read More about Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m -fluorotoluene: Can meta and para substitution be directly compared?.

Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization (2020)
Journal Article
Davies, A. R., Kemp, D. J., Warner, L. G., Fryer, E. F., Rees, A., & Wright, T. G. (2020). Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization. Journal of Chemical Physics, 152(21), https://doi.org/10.1063/5.0009391

We investigate Duschinsky rotation/mixing between three vibrations for both m-fluorotoluene (mFT) and m-chlorotoluene (mClT), during electronic excitation and ionization. In the case of mFT, we investigate both the S1 → S0 electronic transition and t... Read More about Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization.

Torsions, low-frequency vibrations, and vibration–torsion (“vibtor”) levels in the m-chlorotoluene cation (2020)
Journal Article
Kemp, D. J., Warner, L. G., & Wright, T. G. (2020). Torsions, low-frequency vibrations, and vibration–torsion (“vibtor”) levels in the m-chlorotoluene cation. Journal of Chemical Physics, 152(6), Article 064303. https://doi.org/10.1063/1.5142992

Zero-electron-kinetic-energy (ZEKE) spectra are presented for m-chlorotoluene (mClT), employing different low-lying torsional and vibration–torsional (“vibtor”) levels of the S1 state as intermediates. The adiabatic ionization energy is determined to... Read More about Torsions, low-frequency vibrations, and vibration–torsion (“vibtor”) levels in the m-chlorotoluene cation.

Identification of separate isoenergetic routes for vibrational energy flow in p-fluorotoluene (2019)
Journal Article
Gardner, A. M., Whalley, L. E., Kemp, D. J., Tuttle, W. D., & Wright, T. G. (2019). Identification of separate isoenergetic routes for vibrational energy flow in p-fluorotoluene. Journal of Chemical Physics, 151(15), https://doi.org/10.1063/1.5126179

A deceptively simple feature in the S1 ← S0 spectrum of p-fluorotoluene (pFT), 1013 cm−1 above the origin, is studied using both zero-electron-kinetic-energy (ZEKE) and two-dimensional laser-induced fluorescence (2D-LIF) spectroscopy. It is found to... Read More about Identification of separate isoenergetic routes for vibrational energy flow in p-fluorotoluene.

Vibration-modified torsional potentials and vibration-torsion (“vibtor”) levels in the m-fluorotoluene cation (2019)
Journal Article
Kemp, D. J., Fryer, E. F., Davies, A. R., & Wright, T. G. (2019). Vibration-modified torsional potentials and vibration-torsion (“vibtor”) levels in the m-fluorotoluene cation. Journal of Chemical Physics, 151(8), 1-14. https://doi.org/10.1063/1.5116520

Zero-kinetic-energy (ZEKE) spectra are presented for m-fluorotoluene, employing different low-lying (≤350 cm−1) intermediate torsional and vibration-torsional (“vibtor”) levels of the S1 state. The adiabatic ionization energy (AIE) is found to be 71... Read More about Vibration-modified torsional potentials and vibration-torsion (“vibtor”) levels in the m-fluorotoluene cation.

Observation of the onset of torsion-induced, mode-specific dissipative intramolecular vibrational redistribution (IVR) (2019)
Journal Article
Kemp, D. J., Tuttle, W. D., Gardner, A. M., Whalley, L. E., & Wright, T. G. (2019). Observation of the onset of torsion-induced, mode-specific dissipative intramolecular vibrational redistribution (IVR). Journal of Chemical Physics, 151(6), Article 064308. https://doi.org/10.1063/1.5115329

Evidence is found showing that coupling with vibration-torsion (“vibtor”) levels of both in-plane and out-of-plane vibrations is instrumental in causing dissipative intramolecular vibrational redistribution (IVR). Both zero-electron-kinetic-energy (Z... Read More about Observation of the onset of torsion-induced, mode-specific dissipative intramolecular vibrational redistribution (IVR).

Complexity surrounding an apparently simple Fermi resonance in p-fluorotoluene revealed using two-dimensional laser-induced fluorescence (2D-LIF) spectroscopy (2019)
Journal Article
Kemp, D. J., Whalley, L. E., Gardner, A. M., Tuttle, W. D., Warner, L. G., & Wright, T. G. (2019). Complexity surrounding an apparently simple Fermi resonance in p-fluorotoluene revealed using two-dimensional laser-induced fluorescence (2D-LIF) spectroscopy. Journal of Chemical Physics, 150(6), 064306/1-064306/14. https://doi.org/10.1063/1.5083682

Two-dimensional laser-induced fluorescence (2D-LIF) spectroscopy is a powerful tool allowing overlapped features in an electronic spectrum to be separated, and interactions between vibrations and torsions to be identified. Here the technique is emplo... Read More about Complexity surrounding an apparently simple Fermi resonance in p-fluorotoluene revealed using two-dimensional laser-induced fluorescence (2D-LIF) spectroscopy.

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.