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Your search keyword '"Neville, Simon P."' showing total 7 results
Start Over Author "Neville, Simon P." Publication Type Electronic Resources
7 results on '"Neville, Simon P."'

1. Vacuum Ultraviolet Excited State Dynamics of the Smallest Ketone:Acetone

Author

Forbes, Ruaridh, Neville, Simon P., Larsen, Martin A. B., Röder, Anja, Boguslavskiy, Andrey E., Lausten, Rune, Schuurman, Michael S., Stolow, Albert, Forbes, Ruaridh, Neville, Simon P., Larsen, Martin A. B., Röder, Anja, Boguslavskiy, Andrey E., Lausten, Rune, Schuurman, Michael S., and Stolow, Albert

Published
2021

2. Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. II. Time-resolved photoelectron spectroscopy and ab initio dynamics

Author

Coates, Michael R., Larsen, Martin A. B., Forbes, Ruaridh, Neville, Simon P., Boguslavskiy, Andrey E., Wilkinson, Iain, Solling, Theis I., Lausten, Rune, Stolow, Albert, Schuurman, Michael S., Coates, Michael R., Larsen, Martin A. B., Forbes, Ruaridh, Neville, Simon P., Boguslavskiy, Andrey E., Wilkinson, Iain, Solling, Theis I., Lausten, Rune, Stolow, Albert, and Schuurman, Michael S.

Published
2018

3. Dynamics in higher lying excited states : Valence to Rydberg transitions in the relaxation paths of pyrrole and methylated derivatives

Author

Geng, Ting, Schalk, Oliver, Neville, Simon P., Hansson, Tony, Thomas, Richard D., Geng, Ting, Schalk, Oliver, Neville, Simon P., Hansson, Tony, and Thomas, Richard D.

Abstract

The involvement of intermediate Rydberg states in the relaxation dynamics of small organic molecules which, after excitation to the valence manifold, also return to the valence manifold is rarely observed. We report here that such a transiently populated Rydberg state may offer the possibility to modify the outcome of a photochemical reaction. In a time resolved photoelectron study on pyrrole and its methylated derivatives, N-methyl pyrrole and 2,5-dimethyl pyrrole, 6.2 eV photons (200 nm) are used to excite these molecules into a bright pi pi* state. In each case, a pi 3p-Rydberg state, either the B-1(pi 3p(y)) or the A(2)(pi 3p(z)) state, is populated within 20-50 fs after excitation. The wavepacket then proceeds to the lower lying A(2)(pi sigma*) state within a further 20 fs, at which point two competing reaction channels can be accessed: prompt N-H (N-CH3) bond cleavage or return to the ground state via a conical intersection accessed after ring puckering, the latter of which is predicted to require an additional 100-160 fs depending on the molecule.

Published
2017
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4. Electronic and non-adiabatic dynamics : general discussion

Author

Orr-Ewing, Andrew J., Verlet, Jan R. R., Penfold, Tom J., Minns, Russell S., Minitti, Michael P., Solling, Theis I., Schalk, Oliver, Kowalewski, Markus, Marangos, Jon P., Robb, Michael A., Johnson, Allan S., Worner, Hans Jakob, Shalashilin, Dmitrii V., Miller, R. J. Dwayne, Domcke, Wolfgang, Ueda, Kiyoshi, Weber, Peter M., Cireasa, Raluca, Vacher, Morgane, Roberts, Gareth M., Decleva, Piero, Bencivenga, Filippo, Neumark, Daniel M., Gessner, Oliver, Stolow, Albert, Mishra, Pankaj Kumar, Polyak, Iakov, Baeck, Kyoung Koo, Kirrander, Adam, Dowek, Danielle, Jimenez-Galan, Alvaro, Martin, Fernando, Mukamel, Shaul, Sekikawa, Taro, Gelin, Maxim F., Townsend, Dave, Makhov, Dmitry V., Neville, Simon P., Orr-Ewing, Andrew J., Verlet, Jan R. R., Penfold, Tom J., Minns, Russell S., Minitti, Michael P., Solling, Theis I., Schalk, Oliver, Kowalewski, Markus, Marangos, Jon P., Robb, Michael A., Johnson, Allan S., Worner, Hans Jakob, Shalashilin, Dmitrii V., Miller, R. J. Dwayne, Domcke, Wolfgang, Ueda, Kiyoshi, Weber, Peter M., Cireasa, Raluca, Vacher, Morgane, Roberts, Gareth M., Decleva, Piero, Bencivenga, Filippo, Neumark, Daniel M., Gessner, Oliver, Stolow, Albert, Mishra, Pankaj Kumar, Polyak, Iakov, Baeck, Kyoung Koo, Kirrander, Adam, Dowek, Danielle, Jimenez-Galan, Alvaro, Martin, Fernando, Mukamel, Shaul, Sekikawa, Taro, Gelin, Maxim F., Townsend, Dave, Makhov, Dmitry V., and Neville, Simon P.

Published
2016
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5. Excited state non-adiabatic dynamics of N-methylpyrrole : A time-resolved photoelectron spectroscopy and quantum dynamics study

Author

Wu, Guorong, Neville, Simon P., Schalk, Oliver, Sekikawa, Taro, Ashfold, Michael N. R., Worth, Graham A., Stolow, Albert, Wu, Guorong, Neville, Simon P., Schalk, Oliver, Sekikawa, Taro, Ashfold, Michael N. R., Worth, Graham A., and Stolow, Albert

Abstract

The dynamics of N-methylpyrrole following excitation at wavelengths in the range 241.5-217.0 nm were studied using a combination of time-resolved photoelectron spectroscopy (TRPES), ab initio quantum dynamics calculations using the multi-layer multi-configurational time-dependent Hartree method, as well as high-level photoionization cross section calculations. Excitation at 241.5 and 236.2 nm results in population of the A(2)(pi sigma*) state, in agreement with previous studies. Excitation at 217.0 nm prepares the previously neglected B-1(pi 3p(y)) Rydberg state, followed by prompt internal conversion to the A(2)(pi sigma*) state. In contrast with the photoinduced dynamics of pyrrole, the lifetime of the wavepacket in the A(2)(pi sigma*) state was found to vary with excitation wavelength, decreasing by one order of magnitude upon tuning from 241.5 nm to 236.2 nm and by more than three orders of magnitude when excited at 217.0 nm. The order of magnitude difference in lifetimes measured at the longer excitation wavelengths is attributed to vibrational excitation in the A(2)(pi sigma*) state, facilitating wavepacket motion around the potential barrier in the N-CH3 dissociation coordinate.

Published
2016
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6. Electronic and non-adiabatic dynamics:general discussion

Author

Orr-Ewing, Andrew J., Verlet, Jan R. R., Penfold, Tom J., Minns, Russell S., Minitti, Michael P., Sølling, Theis Ivan, Schalk, Oliver, Kowalewski, Markus, Marangos, Jon P., Robb, Michael A., Johnson, Allan S., Wörner, Hans Jakob, Shalashilin, Dmitrii V., Miller, R. J. Dwayne, Domcke, Wolfgang, Ueda, Kiyoshi, Weber, Peter M., Cireasa, Raluca, Vacher, Morgane, Roberts, Gareth M., Decleva, Piero, Bencivenga, Filippo, Neumark, Daniel M., Gessner, Oliver, Stolow, Albert, Mishra, Pankaj Kumar, Polyak, Iakov, Baeck, Kyoung Koo, Kirrander, Adam, Dowek, Danielle, Jiménez-Galán, Álvaro, Martín, Fernando, Mukamel, Shaul, Sekikawa, Taro, Gelin, Maxim F., Townsend, Dave, Makhov, Dmitry V., Neville, Simon P., Orr-Ewing, Andrew J., Verlet, Jan R. R., Penfold, Tom J., Minns, Russell S., Minitti, Michael P., Sølling, Theis Ivan, Schalk, Oliver, Kowalewski, Markus, Marangos, Jon P., Robb, Michael A., Johnson, Allan S., Wörner, Hans Jakob, Shalashilin, Dmitrii V., Miller, R. J. Dwayne, Domcke, Wolfgang, Ueda, Kiyoshi, Weber, Peter M., Cireasa, Raluca, Vacher, Morgane, Roberts, Gareth M., Decleva, Piero, Bencivenga, Filippo, Neumark, Daniel M., Gessner, Oliver, Stolow, Albert, Mishra, Pankaj Kumar, Polyak, Iakov, Baeck, Kyoung Koo, Kirrander, Adam, Dowek, Danielle, Jiménez-Galán, Álvaro, Martín, Fernando, Mukamel, Shaul, Sekikawa, Taro, Gelin, Maxim F., Townsend, Dave, Makhov, Dmitry V., and Neville, Simon P.

Published
2016

7. Excited state non-adiabatic dynamics of pyrrole : A time-resolved photoelectron spectroscopy and quantum dynamics study

Author

Wu, Guorong, Neville, Simon P., Schalk, Oliver, Sekikawa, Taro, Ashfold, Michael N. R., Worth, Graham A., Stolow, Albert, Wu, Guorong, Neville, Simon P., Schalk, Oliver, Sekikawa, Taro, Ashfold, Michael N. R., Worth, Graham A., and Stolow, Albert

Abstract

The dynamics of pyrrole excited at wavelengths in the range 242-217 nm are studied using a combination of time-resolved photoelectron spectroscopy and wavepacket propagations performed using the multi-configurational time-dependent Hartree method. Excitation close to the origin of pyrrole's electronic spectrum, at 242 and 236 nm, is found to result in an ultrafast decay of the system from the ionization window on a single timescale of less than 20 fs. This behaviour is explained fully by assuming the system to be excited to the A(2)(pi sigma*) state, in accord with previous experimental and theoretical studies. Excitation at shorter wavelengths has previously been assumed to result predominantly in population of the bright A(1)(pi pi*) and B-2(pi pi*) states. We here present time-resolved photoelectron spectra at a pump wavelength of 217 nm alongside detailed quantum dynamics calculations that, together with a recent reinterpretation of pyrrole's electronic spectrum [S. P. Neville and G. A. Worth, J. Chem. Phys. 140, 034317 (2014)], suggest that population of the B-1(pi sigma*) state (hitherto assumed to be optically dark) may occur directly when pyrrole is excited at energies in the near UV part of its electronic spectrum. The B-1(pi sigma*) state is found to decay on a timescale of less than 20 fs by both N-H dissociation and internal conversion to the A(2)(pi sigma*) state., AuthorCount:7

Published
2015
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