Elastic scattering of twisted electrons by CO$_2$ molecules at high energies

TL;DR

This paper theoretically investigates high-energy elastic scattering of twisted electron beams by CO$_2$ molecules, using advanced quantum chemistry and scattering approximations, and introduces a methodology applicable to any polyatomic molecule.

Contribution

It develops a comprehensive theoretical framework for elastic scattering of twisted electrons by molecules, incorporating molecular structure optimization and averaging techniques for various orientations and impact parameters.

Findings

Cross sections are computed for twisted beams with topological charges 1 to 20.

The methodology includes orientation and impact parameter averaging.

Total cross sections are reported for plane waves and twisted beams.

Abstract

Elastic scattering of a twisted (Bessel) electron beam by CO$_2$ molecules is studied theoretically at high energies. The molecule's structure is optimized using coupled cluster theory and density functional theory with correlation-consistent and Pople basis sets. Coulomb potentials are used in the static approximation. The differential and total scattering cross-sections are computed in the first Born approximation. All cross-sections are orientation-averaged using a passive rotational averaging technique. The scattering is studied by the impact of the twisted beam with topological charges in the range $m_l$ = 1 and $m_l$ = 20. The cross sections are, in addition, averaged over the target's impact parameters, which accounts for the cross sections of a large distribution of CO$_2$ molecules. Finally, the molecule's total cross-section by plane waves and twisted beams is reported. The proposed methodology can be applied to study any polyatomic molecule, regardless of its structure.