dorsal/arxiv
View SchemaElectron-molecule scattering calculations in a 3D finite element R-matrix approach
| Authors | Stefano Tonzani, Chris H. Greene |
|---|---|
| Categories | |
| ArXiv ID | physics/0406152 |
| URL | https://arxiv.org/abs/physics/0406152 |
| DOI | 10.1063/1.1829056 |
Abstract
We have implemented a three-dimensional finite element approach, based on tricubic polynomials in spherical coordinates, which solves the Schrodinger equation for scattering of a low energy electron from a molecule, approximating the electron exchange as a local potential. The potential is treated as a sum of three terms: electrostatic, exchange and polarization. The electrostatic term can be extracted directly from ab initio codes (GAUSSIAN 98 in the work described here), while the exchange term is approximated using different local density functionals. A local polarization potential approximately describes the long range attraction to the molecular target induced by the scattering electron.
{
"annotation_id": "3cc8aa0f-4e15-478b-b59a-5c844a84e110",
"date_created": "2026-03-02T18:00:49.793000Z",
"date_modified": "2026-03-02T18:00:49.793000Z",
"file_hash": "3431821788d72468a5f21d0eb5f8c7b872e30dc83651b9a95d894bea54cf829c",
"private": false,
"record": {
"abstract": "We have implemented a three-dimensional finite element approach, based on\ntricubic polynomials in spherical coordinates, which solves the Schrodinger\nequation for scattering of a low energy electron from a molecule, approximating\nthe electron exchange as a local potential. The potential is treated as a sum\nof three terms: electrostatic, exchange and polarization. The electrostatic\nterm can be extracted directly from ab initio codes (GAUSSIAN 98 in the work\ndescribed here), while the exchange term is approximated using different local\ndensity functionals. A local polarization potential approximately describes the\nlong range attraction to the molecular target induced by the scattering\nelectron.",
"arxiv_id": "physics/0406152",
"authors": [
"Stefano Tonzani",
"Chris H. Greene"
],
"categories": [
"physics.chem-ph",
"physics.atom-ph"
],
"doi": "10.1063/1.1829056",
"title": "Electron-molecule scattering calculations in a 3D finite element R-matrix approach",
"url": "https://arxiv.org/abs/physics/0406152"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "59cd37f9-8f8d-46a6-8bcb-fc348b851994",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}