Positron scattering by oxygen-containing molecules: Ab initio and model-potential approaches via the Schwinger multichannel method
Phys. Rev. A 113, 052806 – Published 11 May, 2026
DOI: https://doi.org/10.1103/scjg-sjr5
Abstract
We present low-energy positron scattering calculations by a range of oxygen-containing molecules, including water, formaldehyde, and carbon dioxide, using the Schwinger multichannel method, with both ab initio and model potential approaches. We employ our recently improved version of the Schwinger multichannel method, including -type Gaussian functions [Phys. Rev. A 112, 042803 (2025)] for the ab initio calculations, providing more accurate treatment of polarization effects through virtual single excitations of the target. We also extend the application of a model potential approximation, recently implemented in the Schwinger multichannel method [Phys. Rev. A 110, 022805 (2024)], to oxygen-containing molecules. The semiempirical parameters for the oxygen atom in its different hybridizations are optimized to reproduce the current ab initio calculations for water and carbon dioxide. They are then employed to predict cross sections for other targets such as methanol, ethanol, formic acid, acetone, and parabenzoquinone. This work demonstrates the transferability of the model to systems other than the hydrocarbons previously studied and provides a computationally efficient strategy for studying positron scattering from increasingly complex molecules.