Multielectron wave-packet propagation for the investigation and manipulation of charge-migration processes and thereby emitted radiation
Final Report Abstract
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.
Publications
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Electron-correlation-driven charge migration in oligopeptides, Chem. Phys. 414, 100 (2013)
A. I. Kuleff, S. Lünnemann, and L. S. Cederbaum
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Ultrafast correlation-driven electron dynamics, J. Phys. B 47, 124002 (2014)
A. I. Kuleff and L. S. Cederbaum
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Control of charge migration in molecules by ultrashort laser pulses, Phys. Rev. A 91 051401(R) (2015)
N. V. Golubev and A. I. Kuleff
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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
