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Exact Analytical Form of Diatomic Molecular Orbitals
[Image: see text] We provide the exact analytical form of diatomic molecular orbitals, as given by the solutions of a single-electron diatomic molecule with arbitrary nuclear charges, using our recently developed method for solving Schrödinger equations. We claim that the best representation of the...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9260940/ https://www.ncbi.nlm.nih.gov/pubmed/35811915 http://dx.doi.org/10.1021/acsomega.2c01905 |
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author | Li, Yunzhi Li, Chen |
author_facet | Li, Yunzhi Li, Chen |
author_sort | Li, Yunzhi |
collection | PubMed |
description | [Image: see text] We provide the exact analytical form of diatomic molecular orbitals, as given by the solutions of a single-electron diatomic molecule with arbitrary nuclear charges, using our recently developed method for solving Schrödinger equations. We claim that the best representation of the wave function is a factorized form including a power prefactor, an exponentially decaying term, a modulator function on the exponential, and additional factors accounting for nodal surfaces and the magnetic quantum number. Applying our method, we have identified unexpected extreme points along the potential energy curves, hence revealing the limitations of the well-known concepts of bonding and antibonding. |
format | Online Article Text |
id | pubmed-9260940 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-92609402022-07-08 Exact Analytical Form of Diatomic Molecular Orbitals Li, Yunzhi Li, Chen ACS Omega [Image: see text] We provide the exact analytical form of diatomic molecular orbitals, as given by the solutions of a single-electron diatomic molecule with arbitrary nuclear charges, using our recently developed method for solving Schrödinger equations. We claim that the best representation of the wave function is a factorized form including a power prefactor, an exponentially decaying term, a modulator function on the exponential, and additional factors accounting for nodal surfaces and the magnetic quantum number. Applying our method, we have identified unexpected extreme points along the potential energy curves, hence revealing the limitations of the well-known concepts of bonding and antibonding. American Chemical Society 2022-06-19 /pmc/articles/PMC9260940/ /pubmed/35811915 http://dx.doi.org/10.1021/acsomega.2c01905 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Li, Yunzhi Li, Chen Exact Analytical Form of Diatomic Molecular Orbitals |
title | Exact Analytical Form of Diatomic Molecular Orbitals |
title_full | Exact Analytical Form of Diatomic Molecular Orbitals |
title_fullStr | Exact Analytical Form of Diatomic Molecular Orbitals |
title_full_unstemmed | Exact Analytical Form of Diatomic Molecular Orbitals |
title_short | Exact Analytical Form of Diatomic Molecular Orbitals |
title_sort | exact analytical form of diatomic molecular orbitals |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9260940/ https://www.ncbi.nlm.nih.gov/pubmed/35811915 http://dx.doi.org/10.1021/acsomega.2c01905 |
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