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Ionization Induced Time Delay in Hole Dynamics in Molecules.

Deep MukherjeeUpendra Harbola
Published in: The journal of physical chemistry. A (2023)
Ionization time delay is a measure of the time of arrival of an electron from a bound molecular state to a free state. A similar time scale is associated with the hole dynamics in response to the ionization. We show that the ionization time delay and the time delay in hole dynamics are interdependent. Both time delays originate due to complex amplitudes of multiple ionization pathways, which lead to different cationic states. For sudden ionization (zero ionization time delay), the time delay for hole dynamics vanishes. We compute the ionization and hole dynamics time delays in glycine molecule and show how the photoionization process influences the hole dynamics and leads to nonzero hole-density flux as soon as the ionization takes place.
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