Molecular electronic decoherence following attosecond photoionisation

Caroline Arnold, Céline Larivi re-Loiselle, Khadijeh Khalili, Ludger Inhester, Ralph Welsch, Robin Santra*

*Corresponding author for this work

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Attosecond pulses can be used to generate coherent superpositions of cationic electronic states in molecules through photoionisation. These can drive coherent electronic dynamics, which may decay within a few femtoseconds due to nuclear motion. In this work, we study the impact of the photoelectron on decoherence in the valence electron system of molecules following attosecond photoionisation. To this end, we include the photoelectron as a classical point charge in a quantum-classical simulation of light-induced ultrafast molecular dynamics and consider ionisation by sub-femtosecond pulses with distinct qualities. By disentangling the contributions of photoelectron and nuclei to the overall electronic decoherence, we find that the photoelectron causes partial decoherence within the first 50 attoseconds. This timescale is noticed to be independent of the ionising pulse. Full electronic decoherence is only seen when the spatial extension of the nuclear wave packet is considered.

Original languageEnglish
Article number164006
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Issue number16
Number of pages7
Publication statusPublished - 2020


  • attosecond photoionisation
  • electronic coherence
  • surface hopping
  • ultrafast molecular dynamics


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