# Electron correlation effects in enhanced-ionization of diatomic molecules in near-infrared fields

## TL;DR

This study explores how electron correlation influences enhanced ionization in diatomic molecules under intense near-infrared laser fields, revealing the importance of excited states and the limitations of simpler models.

## Contribution

It introduces a systematic correlated approach using the time-dependent generalized-active-space configuration-interaction method to accurately describe enhanced ionization phenomena.

## Key findings

- Enhanced ionization occurs at specific internuclear distances.
- Electron correlation improves ionization probability predictions.
- Single-active-electron approximation fails to accurately predict ionization features.

## Abstract

We investigate electron correlation effects in internuclear-distance-dependent enhanced ionization of $\mathrm{H}_2$, $\mathrm{LiH}$, and $\mathrm{HF}$ molecules by intense near-infrared laser pulses using a 3D description of the systems with the time-dependent generalized-active-space configuration-interaction method. This method systematically incorporates electron-electron correlation of the quantum many-electron system under consideration. Our correlated description of diatomic molecules shows that enhanced ionization occurs at certain critical internuclear separations and electron correlation systematically improves the ionization probability in this process until convergence is reached. We demonstrate the failure of the single-active-electron and the configuration-interaction singles approximations to produce the correct internuclear position and probability of the strong-field enhanced-ionization process. We elucidate the role of low-lying electronic excited states in the enhanced ionization process of diatomic molecules. There is clear evidence that an accurate description of low-lying electronically excited states is important to describe the non-perturbative enhanced ionization phenomenon in the ultrashort intense near infrared laser pulses.