# Multiple orbital effects in laser-induced electron diffraction of aligned molecules

## TL;DR

This study uses TDDFT to analyze how laser-induced electron diffraction patterns in aligned molecules reveal complex orbital effects, including contributions from multiple orbitals and back-scattering phenomena.

## Contribution

It demonstrates the significance of multiple orbital contributions and back-scattering effects in laser-induced electron diffraction of aligned molecules.

## Key findings

- Large modulations in PADs due to back-scattering diffraction.
- Ionization from multiple orbitals influences diffraction patterns.
- Orbital contributions are significant despite energy differences.

## Abstract

Photoelectron Angular Distributions (PADs) resulting from 800 nm and 1300 nm strong field ionization of impulsively aligned CF$_3$I molecules were analyzed using time-dependent density functional theory (TDDFT). The normalized difference between the PADs for aligned and anti-aligned molecules displays large modulations in the high-energy re-collision plateau that are assigned to the diffraction of back-scattered photoelectrons. The TDDFT calculations reveal that, in spite of their 2.6 eV energy difference, ionization from the HOMO-1 orbital contributes to the diffraction pattern on the same footing as ionization from the doubly degenerate HOMO orbital.