Photo-Ionization Time Delay in Linearly Extended π-Conjugated Molecular Systems

Autor:	Deep Mukherjee, Upendra Harbola
Rok vydání:	2021
Předmět:	Field (physics) Scattering Chemistry Wave packet Ionization Physics::Atomic and Molecular Clusters Phase (waves) Physics::Atomic Physics Electron Physical and Theoretical Chemistry Atomic physics Interference (wave propagation) Measure (mathematics)
Zdroj:	The Journal of Physical Chemistry A. 125:8417-8425
ISSN:	1520-5215 1089-5639
DOI:	10.1021/acs.jpca.1c06350
Popis:	We calculate the photo-ionization time delay for extended, linear, π-conjugated molecules. Ionization can be realized as scattering of an electron from bound to continuum states due to interaction with an ionizing radiation field. This allows us to use the Wigner method, whereby the rate of change in phase of the scattered electron wave packet with respect to the electron energy gives a measure of the ionization time delay. An analytical expression for ionization time delay is obtained using a model system that shows how interference between different ionization pathways leads to a finite time delay, even if there is a zero time delay corresponding to individual pathways. It is observed that the ionization time delay increases linearly as the size of the chain increases. We compute the ionization time delay also using computational chemistry and compare the results with those obtained from the model system. In qualitative agreement with the model calculation, we find that the ionization time delay increases linearly with increasing conjugation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69849b7dfaaff6eefb5ce2c0c46477aa https://doi.org/10.1021/acs.jpca.1c06350 Zobrazit plný text záznamu