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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.

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.

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.

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.

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, https://doi.org/10.1016/j.jms.2017.10.011

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

Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., & Wright, T. G. (2017). Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene. Chemical Physics Letters, 684, 339-345. https://doi.org/10.1016/j.cplett.2017.07.008

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 about Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene.

Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., Whalley, L. E., & Wright, T. G. (2017). Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences. Journal of Chemical Physics, 146(24), Article 244310. https://doi.org/10.1063/1.4986862

A study of the vibration and vibration-torsion levels of para-fluorotoluene (pFT) in the 580–830 cm-1 region is presented, where a number of features are located whose identity is complicated by interactions and overlap. We examine this region with a... Read More about Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences.

Vibrational and vibrational-torsional interactions in the 0–600 cm-1 region of the S1 ← S0 spectrum of p-xylene investigated with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., O'Regan, K. B., Malewicz, W., & Wright, T. G. (in press). Vibrational and vibrational-torsional interactions in the 0–600 cm-1 region of the S1 ← S0 spectrum of p-xylene investigated with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. Journal of Chemical Physics, 146, Article 124309. https://doi.org/10.1063/1.4977897

We assign the 0–600 cm-1 region of the S1 ← S0 transition in p-xylene using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. In the 0–300 cm-1 range, as well as the intense origin band there are a number... Read More about Vibrational and vibrational-torsional interactions in the 0–600 cm-1 region of the S1 ← S0 spectrum of p-xylene investigated with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy.

Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: an investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy (2017)
Journal Article
Gardner, A. M., Tuttle, W. D., Groner, P., & Wright, T. G. (in press). Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: an investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. Journal of Chemical Physics, 146(12), https://doi.org/10.1063/1.4977896

For the first time, a molecular symmetry group (MSG) analysis has been undertaken in the investigation of the electronic spectroscopy of p-xylene (p-dimethylbenzene). Torsional and vibration-torsional (vibtor) levels in the S1 state and ground state... Read More about Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: an investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy.

Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar) (2017)
Journal Article
Tuttle, W. D., Thorington, R. L., Viehland, L. A., & Wright, T. G. (in press). Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar). Molecular Physics, 115(4), https://doi.org/10.1080/00268976.2016.1269965

We calculate accurate interatomic potentials for the interaction of a singly-charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple- and quintuple-? quality; each point is coun... Read More about Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar).

Carbene footprinting accurately maps binding sites in protein–ligand and protein–protein interactions (2016)
Journal Article
Manzi, L., Barrow, A. S., Scott, D., Layfield, R., Wright, T. G., Moses, J. E., & Oldham, N. J. (2016). Carbene footprinting accurately maps binding sites in protein–ligand and protein–protein interactions. Nature Communications, 7, Article 13288. https://doi.org/10.1038/ncomms13288

Specific interactions between proteins and their binding partners are fundamental to life processes. The ability to detect protein complexes, and map their sites of binding, is crucial to understanding basic biology at the molecular level. Methods th... Read More about Carbene footprinting accurately maps binding sites in protein–ligand and protein–protein interactions.

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), https://doi.org/10.1063/1.4962822

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 about Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene.

Transport coefficients of He+ ions in helium (2016)
Journal Article
Viehland, L. A., Johnsen, R., Gray, B. R., & Wright, T. G. Transport coefficients of He+ ions in helium. Journal of Chemical Physics, 144, https://doi.org/10.1063/1.4941775

Recent theoretical advances have made it possible to calculate ab initio interaction potentials for atomic ionatom collisions that are highly accurate, and to use the potentials to calculate gaseous ion transport coefficients that meet or exceed the... Read More about Transport coefficients of He+ ions in helium.

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, https://doi.org/10.1016/j.jms.2016.02.004

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 about Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules.

Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of bromobenzene and its perdeuterated isotopologue: Assignment of the vibrations of the S0, S1, and D0+ states of bromobenzene and the S0 and D0+ states of iodobenzene (2015)
Journal Article
Andrejeva, A., Tuttle, W. D., Harris, J. P., & Wright, T. G. (2015). Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of bromobenzene and its perdeuterated isotopologue: Assignment of the vibrations of the S0, S1, and D0+ states of bromobenzene and the S0 and D0+ states of iodobenzene. Journal of Chemical Physics, 143(24), 244320. https://doi.org/10.1063/1.4938501

We report vibrationally-resolved spectra of the S1 ? S0 transition of bromobenzene using resonance-enhanced multiphoton ionization (REMPI) spectroscopy. We study bromobenzene-h5 as well as its perdeuterated isotopologue, bromobenzene-d5. The form of... Read More about Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of bromobenzene and its perdeuterated isotopologue: Assignment of the vibrations of the S0, S1, and D0+ states of bromobenzene and the S0 and D0+ states of iodobenzene.

A surprisingly simple electrostatic model explains bent vs. linear structures in M+-RG2 species (M = group 1 metal, Li–Fr; RG = rare gas, He–Rn) (2015)
Journal Article
Andrejeva, A., Breckenridge, W., & Wright, T. G. (in press). A surprisingly simple electrostatic model explains bent vs. linear structures in M+-RG2 species (M = group 1 metal, Li–Fr; RG = rare gas, He–Rn). Journal of Physical Chemistry A, 119(44), https://doi.org/10.1021/acs.jpca.5b08045

It is found that a simple electrostatic model involving competition between the attractive dispersive interaction and induced-dipole repulsion between the two RG atoms performs extremely well in rationalizing the M+-RG2 geometries, where M = Group 1... Read More about A surprisingly simple electrostatic model explains bent vs. linear structures in M+-RG2 species (M = group 1 metal, Li–Fr; RG = rare gas, He–Rn).

Assignment of the vibrations of the S0, S1, and D+0 states of perhydrogenated and perdeuterated isotopologues of chlorobenzene (2015)
Journal Article
Andrejeva, A., Tuttle, W. D., Harris, J. P., & Wright, T. G. (in press). Assignment of the vibrations of the S0, S1, and D+0 states of perhydrogenated and perdeuterated isotopologues of chlorobenzene. Journal of Chemical Physics, 143(10), Article 104312. https://doi.org/10.1063/1.4929996

We report vibrationally resolved spectra of the S1 ? S0 transition of chlorobenzene using resonance-enhanced multiphoton ionization spectroscopy. We study chlorobenzene-h5 as well as its perdeuterated isotopologue, chlorobenzene-d5. Changes in the fo... Read More about Assignment of the vibrations of the S0, S1, and D+0 states of perhydrogenated and perdeuterated isotopologues of chlorobenzene.

Interaction potentials, spectroscopy and transport properties of C+(2PJ) and C+(4PJ) with helium (2015)
Journal Article
Tuttle, W. D., Thorington, R. L., Viehland, L. A., & Wright, T. G. (2015). Interaction potentials, spectroscopy and transport properties of C+(2PJ) and C+(4PJ) with helium. Molecular Physics, 113(23), https://doi.org/10.1080/00268976.2015.1061153

We calculate accurate interatomic potentials for the interaction of a singly-charged carbon cation with a helium atom. We employ the RCCSD(T) method, and basis sets of quadruple-zeta and quintuple-zeta quality; each point is counterpoise corrected an... Read More about Interaction potentials, spectroscopy and transport properties of C+(2PJ) and C+(4PJ) with helium.

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), https://doi.org/10.1021/jp511817g

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 about Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn).