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Vibrationally resolved K-shell photoionization cross sections of methane

100%

Plésiat E., Decleva P., Martín F.

Open Physics

2013

vol. 11

issue 9

1157-1162

We use an extension of the static-exchange density functional theory (DFT) method, previously reported in [E. Plésiat et al., Phys. Rev. A 2, 023409 (2012), E. Plésiat, P. Decleva, F. Martín, Phys. Chem. Chem. Phys. 31, 10853 (2012)], to evaluate vibrationally resolved (total and angular) K-shell photoelectron cross sections of methane. The calculated cross sections are in very good agreement with the existing experimental measurements at low photoelectron energies. We show that, in contrast with the rich interference patterns previously observed in molecular frame C(1s) photoelectron angular distributions of methane at both low and high photoelectron energy, no interference effects are observed in the calculated β parameters, even at high photon energies.

Ultrashort pulses and free-electron lasers applications

100%

Tőkési K., Nagy L., Martín F.

Open Physics

2013

vol. 11

issue 9

1057-1058

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

52%

López-Tarifa P., Hervé du Penhoat M.-A., Vuilleumier R., Gaigeot M.-P., Rothlisberger U., Tavernelli I., Le Padellec A., Champeaux J.-P., Alcamí M., Moretto-Capelle P., Martín F., Politis M.-F.

Open Physics

2014

vol. 12

issue 2

97-102

We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing electrons from different inner-shell orbitals of the neutral species. We show that shape-equivalent orbitals lead to very different fragmentation patterns revealing the importance of the intramolecular chemical environment. The results are in good agreement with ionion coincidence measurements of uracil collision with 100 keV protons.

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3 Open Physics

1 2014

2 2013

3 Martín F.

1 Alcamí M.

1 Champeaux J.-P.

1 Decleva P.

1 Gaigeot M.-P.

1 Hervé du Penhoat M.-A.

1 Le Padellec A.

1 López-Tarifa P.

1 Moretto-Capelle P.

1 Nagy L.

1 Plésiat E.

1 Politis M.-F.

1 Rothlisberger U.

1 Tavernelli I.

1 Tőkési K.

1 Vuilleumier R.

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Vibrationally resolved K-shell photoionization cross sections of methane

Ultrashort pulses and free-electron lasers applications

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase