Multielectron wave-packet propagation for the investigation and manipulation of charge-migration processes and thereby emitted radiation

• Antragsteller: Professor Dr. Lorenz S. Cederbaum
• Fachliche Zuordnung: Optik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
• Förderung: Förderung von 2006 bis 2015
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 21562212

• Erstellungsjahr: 2015

Zusammenfassung der Projektergebnisse

In this project we continued our study on the charge migration process triggered by ionization of molecular systems. Several different molecules of immediate experimental interests have been studied and different aspects of the phenomenon have been elucidated. Few systems have been identified as especially suitable for experimental studies and two experiments are currently in preparation to investigate the effect and test our predictions. With the help of the theoretical methodology and computer codes developed within the project, we were able to make a step further and suggested a way to design pulses being able to control the ultrafast charge migration. This control may be used to predetermine the follow-up nuclear rearrangement and thus the molecular reactivity in cations. We hope that the present research will stimulate future experimental and theoretical studies.

Projektbezogene Publikationen (Auswahl)

• Electron-correlation-driven charge migration in oligopeptides, Chem. Phys. 414, 100 (2013)
  A. I. Kuleff, S. Lünnemann, and L. S. Cederbaum
  (Siehe online unter https://doi.org/10.1016/j.chemphys.2012.02.019)
• Ultrafast correlation-driven electron dynamics, J. Phys. B 47, 124002 (2014)
  A. I. Kuleff and L. S. Cederbaum
  (Siehe online unter https://doi.org/10.1088/0953-4075/47/12/124002)
• Control of charge migration in molecules by ultrashort laser pulses, Phys. Rev. A 91 051401(R) (2015)
  N. V. Golubev and A. I. Kuleff
  (Siehe online unter https://doi.org/10.1103/PhysRevA.91.051401)
• XUV excitation followed by ultrafast non-adiabatic relaxation in PAH molecules as a femto-astrochemistry experiment, Nature Commun. 6, 7909 (2015)
  A. Marciniak, V. Despré, T. Barillot, A. Rouzée, M.C.E. Galbraith, J. Klei, C.-H. Yang, C.T.L. Smeenk, V. Loriot, S. Nagaprasad Reddy, A.G.G.M. Tielens, S. Mahapatra, A.I. Kuleff, M.J.J. Vrakking, and F. Lépine
  (Siehe online unter https://doi.org/10.1038/ncomms8909)