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

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.

Accepted version. Published in J. Phys. B: At. Mol. Opt. Phys. 58 (2025) 175102. DOI: 10.1088/1361-6455/ae0221

References in corpus (6)

• Coupled cluster theory in materials science
• Holographic generation of highly twisted electron beams
• On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
• Scattering of twisted electron wave-packets by atoms in the Born approximation
• A periodic equation-of-motion coupled-cluster implementation applied to $F$-centers in alkaline earth oxides
• Triple differential cross-section for the twisted electron impact ionization of water molecule