Dynamic core polarization in strong-field ionization of CO molecules

TL;DR

This paper investigates how dynamic core polarization influences strong-field ionization in CO molecules, revealing that core electron dynamics significantly affect ionization behavior beyond the single active electron approximation.

Contribution

It demonstrates the importance of including dynamic core polarization in modeling molecular ionization, advancing the understanding beyond traditional single active electron models.

Findings

Core electrons' dynamics modify highest occupied molecular orbital behavior.

Full ionization results align well with recent experimental data.

Incorporating core polarization improves tunneling ionization models.

Abstract

The orientation-dependent strong-field ionization of CO molecules is investigated using the fully propagated three-dimensional time-dependent Hartree-Fock theory. The full ionization results are in good agreement with recent experiments. The comparisons between the full method and single active orbital (SAO) method show that although the core electrons are generally more tightly bounded and contribute little to the total ionization yields, their dynamics cannot be ignored, which effectively modify the behaviors of electrons in the highest occupied molecular orbital. By incorporating it into the SAO method, we identify that the dynamic core polarization plays an important role in the strong-field tunneling ionization of CO molecules, which is helpful for future development of tunneling ionization theory of molecules beyond single active electron approximation.