Hi all,
Tomorrow Roland Lindh and his postdoc Morgane Vacher will talk at group
meeting. Morgane's title and abstract are included below and Roland's are
attached.
Best,
Ian
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Speaker: Morgane Vacher
Title: Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling
to Quantum Nuclear Motion and Decoherence
Abstract:
Knowledge about the electronic motion in molecules is essential for our
understanding of chemical reactions and biological processes. The advent of
attosecond techniques opens up the possibility to induce electronic motion,
observe it in real time, and potentially steer it. A fundamental question
remains the factors influencing electronic decoherence and the role played
by nuclear motion in this process. Here, we simulate the dynamics upon
ionization of the polyatomic molecules paraxylene and modified
bis-methylene-adamantane, with a quantum mechanical treatment of both
electron and nuclear dynamics using the direct dynamics variational
multiconfigurational Gaussian method. These simulations give new important
physical insights about the expected decoherence process. In particular, we
show that the decoherence of electron dynamics happens on the time scale of
a few femtoseconds, with the interplay of different mechanisms: the
dephasing is responsible for the fast decoherence while the nuclear overlap
decay may actually help maintain it and is responsible for small revivals.
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