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Ultrafast electron and nuclear dynamics induced by light in molecules: Dynamics and spectroscopy simulation insights

July 27, 2023 @ 2:00 pm - 3:00 pm

Frontiers of Ultrafast Measurement Network @ Imperial

Ultrafast electron and nuclear dynamics induced by light in molecules: Dynamics and spectroscopy simulation insights

Dr Morgane Vacher – Nantes Université, CNRS, CEISAM, UMR 6230, Nantes, France

Thursday 27th July, Sir Alexander Fleming Building 120 , 2–3pm

Computer simulations are a key complement to experiments in the laboratory, providing great details of a dynamical process. For instance, ab initio molecular dynamics simulations are often key to the understanding of the mechanism, rate and yield of coupled electron-nuclear dynamics. In this talk, I will present simulations of photochemical, attochemical and spectroscopic processes. In the first part, I will focus on simulations of excited-state intramolecular proton transfer. Simulations in pyrrol-pyridine show two complementary processes of proton transfer: a ballistic-like pathway induced by the initial geometrical relaxation upon electronic excitation, and a coherent oscillatory nuclear motion in the reactant well of the excited state. In the second part of my talk, I will discuss the dynamics induced in ethylene following ionization by an extreme ultraviolet attosecond pulse train. Isotope labelling was found to be an efficient tool in attochemistry to identify the relevant nuclear coordinates controlling the relaxation dynamics. Finally, I will present another combined theoretical-experimental work where spectroscopy simulations were used to explain the sensitivity of X-ray emission to structural dynamics in an iron photosensitizer.

Join Zoom Meeting

https://imperial-ac-uk.zoom.us/j/93261553224?pwd=RmYyTExqeU8vcGNNeE5iazF1WWltUT09

Meeting ID: 932 6155 3224

Passcode: 0q+XgP

 

Details

Date:
July 27, 2023
Time:
2:00 pm - 3:00 pm
Event Category:

Organiser

Frontiers of Ultrafast Measurement
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Venue

Imperial College London
Exhibition Road
London, SW7 2AZ United Kingdom
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