Ionization Induced Time Delay in Hole Dynamics in Molecules

Ionizationtime delay is a measure of the time of arrival of anelectron from a bound molecular state to a free state. A similar timescale is associated with the hole dynamics in response to the ionization.We show that the ionization time delay and the time delay in holedynamics are interdependent. Both time delays originate due to complexamplitudes of multiple ionization pathways, which lead to differentcationic states. For sudden ionization (zero ionization time delay),the time delay for hole dynamics vanishes. We compute the ionizationand hole dynamics time delays in glycine molecule and show how thephotoionization process influences the hole dynamics and leads tononzero hole-density flux as soon as the ionization takes place.

Automated summary

Ionization time delay measures the time it takes for an electron to move from a bound molecular state to a free state, while a similar timescale is associated with hole dynamics in response to ionization. We demonstrate that ionization time delay and hole dynamics time delay are interdependent, both arising from complex amplitudes of multiple ionization pathways resulting in different cationic states. Sudden ionization eliminates the time delay for hole dynamics. We calculate the ionization and hole dynamics time delays in a glycine molecule and illustrate how photoionization influences hole dynamics, leading to a nonzero hole-density flux immediately after ionization.