Electron scattering from polar hydrides using relativistic optical potential method
Abstract
We extend the relativistic spherical complex optical-potential method with group additivity developed in our recent work [S. Arya and B. Antony, \textit{RSC Adv.} \textbf{16}, 13548--13558 (2026)] to molecules with permanent dipole moments. The short-range electronic collision is described by a central Dirac partial-wave calculation, while the missing anisotropic long-range dipole interaction is restored through a rotationally resolved first-Born contribution. The rotational thresholds, state-to-state transition-dipole strengths, and thermal populations are obtained from the HITRAN2024 spectroscopic database and thermally reweighted at the adopted rotational temperature. Both excitation and superelastic de-excitation channels are included. Electron scattering from benchmark polar hydrides (H2O, H2S, NH3, and PH3) is investigated over the incident-energy range 0.1--10,000 eV. We report vibrationally elastic, differential, integral, and momentum-transfer cross sections, together with a total cross section that also contains electronically inelastic loss from the quasifree absorption potential. The calculations reproduce the broad experimental and recommended trends over a wide energy range. The largest deviations are confined mainly to the low-energy and resonance-sensitive regions. Overall, the agreement improves substantially from the tens-of-eV region upward. The method therefore retains the low computational cost and wide energy coverage of the optical-potential approach while adding the long-range rotational physics needed for polar molecules.
Related
- Fractional Impurity Entropy from Potential Scattering in a Free Electron Gas
- Real-space understanding of electron-phonon coupling in superconducting hydrides
- Origin of Flat Bands and Role of Electron Correlation in Lutetium Hydrides
- An improved partial-wave projection of the one-particle exchange in relativistic three-body scattering
- Unitarizing non-relativistic scattering
BibTeX
@misc{arya2026electron,
title = {{Electron scattering from polar hydrides using relativistic optical potential method}},
author = {Sudhanshu Arya and Bobby Antony},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.16650},
eprint = {2609.16650},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.16650},
note = {CC BY-NC-SA 4.0},
}
RIS
TY - UNPB
TI - Electron scattering from polar hydrides using relativistic optical potential method
AU - Sudhanshu Arya
AU - Bobby Antony
PY - 2026
DA - 2026/09/15
PB - arXiv
DO - 10.48550/arxiv.2609.16650
UR - https://arxiv.org/abs/2609.16650
AB - We extend the relativistic spherical complex optical-potential method with group additivity developed in our recent work [S. Arya and B. Antony, \textit{RSC Adv.} \textbf{16}, 13548--13558 (2026)] to molecules with permanent dipole moments. The short-range electronic collision is described by a central Dirac partial-wave calculation, while the missing anisotropic long-range dipole interaction is restored through a rotationally resolved first-Born contribution. The rotational thresholds, state-to-state transition-dipole strengths, and thermal populations are obtained from the HITRAN2024 spectroscopic database and thermally reweighted at the adopted rotational temperature. Both excitation and superelastic de-excitation channels are included. Electron scattering from benchmark polar hydrides (H_2O, H_2S, NH_3, and PH_3) is investigated over the incident-energy range 0.1--10,000 eV. We report vibrationally elastic, differential, integral, and momentum-transfer cross sections, together with a total cross section that also contains electronically inelastic loss from the quasifree absorption potential. The calculations reproduce the broad experimental and recommended trends over a wide energy range. The largest deviations are confined mainly to the low-energy and resonance-sensitive regions. Overall, the agreement improves substantially from the tens-of-eV region upward. The method therefore retains the low computational cost and wide energy coverage of the optical-potential approach while adding the long-range rotational physics needed for polar molecules.
ER -