Effective Core Potentials for calculations of continuum spectra of molecules using the molecular R-matrix method
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866914081844232192 |
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| author | Masin, Zdenek Benda, Jakub Crhan, Martin Armstrong, Gregory S. J. Nelson, Anna Mohr, Sebastian Tennyson, Jonathan |
| author_facet | Masin, Zdenek Benda, Jakub Crhan, Martin Armstrong, Gregory S. J. Nelson, Anna Mohr, Sebastian Tennyson, Jonathan |
| contents | Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and photoionization calculations for large targets or high-energy electrons often requires the use of numerical continuum functions and the associated molecular integrals. We derive expressions for ECP integrals over B-spline type orbitals using their momentum-space representation and describe their implementation. Sample calculations are presented for electron collision from bromine molecule (Br$_2$), silicon tetrabromide (SiBr$_4$) and tungsten hydride (WH) as well as photoionisation of methyl iodide (CH$_3$I). |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_07270 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Effective Core Potentials for calculations of continuum spectra of molecules using the molecular R-matrix method Masin, Zdenek Benda, Jakub Crhan, Martin Armstrong, Gregory S. J. Nelson, Anna Mohr, Sebastian Tennyson, Jonathan Chemical Physics Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and photoionization calculations for large targets or high-energy electrons often requires the use of numerical continuum functions and the associated molecular integrals. We derive expressions for ECP integrals over B-spline type orbitals using their momentum-space representation and describe their implementation. Sample calculations are presented for electron collision from bromine molecule (Br$_2$), silicon tetrabromide (SiBr$_4$) and tungsten hydride (WH) as well as photoionisation of methyl iodide (CH$_3$I). |
| title | Effective Core Potentials for calculations of continuum spectra of molecules using the molecular R-matrix method |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2510.07270 |