Multielectron effects in strong-field ionization of benzene derivatives

TL;DR

This study investigates how multielectron effects influence strong-field ionization in benzene derivatives, revealing the importance of inner orbital contributions and their dependence on molecular orientation and laser parameters.

Contribution

It demonstrates the significant role of inner Kohn-Sham orbitals in ionization rates, highlighting the orbital and field dependence in benzene derivatives using real-time density functional theory.

Findings

Inner orbitals significantly affect ionization rates.

Ionization depends on molecule orientation and laser polarization.

Spatial distribution of photoelectrons varies with molecular and field parameters.

Abstract

Strong field ionization of benzene, fluorobenzene, benzonitrile and 1-chloro-2-fluorobenzene, is studied within the framework of real-space and real-time time-dependent density functional theory. Analysis of the ionization rates as function of the molecule orientation, reveal significant multielectron contribution from inner Kohn-Sham orbitals that depends on the electronic structure and on the orbital symmetries of the molecule, as well as on the polarization and intensity of the external laser field. Calculated photoelectron angular distributions at different molecule orientations and in response to laser fields with different degree of ellipticity, further demonstrate the spatial dependency of the orbital ionization rates.