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Correlated energy from radial density–energy relations
Here, we demonstrate that the radial distribution function can be mapped into a radial density–energy space and the relationship between the radial density and radial energy is linear for the ground and excited states of helium-like systems; the gradient of the resulting straight line delivers the e...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10014244/ https://www.ncbi.nlm.nih.gov/pubmed/36938537 http://dx.doi.org/10.1098/rsos.221402 |
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author | Baskerville, Adam L. Gray, Conor Cox, Hazel |
author_facet | Baskerville, Adam L. Gray, Conor Cox, Hazel |
author_sort | Baskerville, Adam L. |
collection | PubMed |
description | Here, we demonstrate that the radial distribution function can be mapped into a radial density–energy space and the relationship between the radial density and radial energy is linear for the ground and excited states of helium-like systems; the gradient of the resulting straight line delivers the energy of the state considered. To utilize this finding, a simple analytical expression for the total energy in terms of the density at the most probable nucleus–electron distance of the systems considered is derived using a fitting procedure. |
format | Online Article Text |
id | pubmed-10014244 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | The Royal Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-100142442023-03-16 Correlated energy from radial density–energy relations Baskerville, Adam L. Gray, Conor Cox, Hazel R Soc Open Sci Chemistry Here, we demonstrate that the radial distribution function can be mapped into a radial density–energy space and the relationship between the radial density and radial energy is linear for the ground and excited states of helium-like systems; the gradient of the resulting straight line delivers the energy of the state considered. To utilize this finding, a simple analytical expression for the total energy in terms of the density at the most probable nucleus–electron distance of the systems considered is derived using a fitting procedure. The Royal Society 2023-03-15 /pmc/articles/PMC10014244/ /pubmed/36938537 http://dx.doi.org/10.1098/rsos.221402 Text en © 2023 The Authors. https://creativecommons.org/licenses/by/4.0/Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, provided the original author and source are credited. |
spellingShingle | Chemistry Baskerville, Adam L. Gray, Conor Cox, Hazel Correlated energy from radial density–energy relations |
title | Correlated energy from radial density–energy relations |
title_full | Correlated energy from radial density–energy relations |
title_fullStr | Correlated energy from radial density–energy relations |
title_full_unstemmed | Correlated energy from radial density–energy relations |
title_short | Correlated energy from radial density–energy relations |
title_sort | correlated energy from radial density–energy relations |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10014244/ https://www.ncbi.nlm.nih.gov/pubmed/36938537 http://dx.doi.org/10.1098/rsos.221402 |
work_keys_str_mv | AT baskervilleadaml correlatedenergyfromradialdensityenergyrelations AT grayconor correlatedenergyfromradialdensityenergyrelations AT coxhazel correlatedenergyfromradialdensityenergyrelations |