Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Li, Yunzhi, Li, Chen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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
_version_ 1784742154831134720
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
work_keys_str_mv AT liyunzhi exactanalyticalformofdiatomicmolecularorbitals
AT lichen exactanalyticalformofdiatomicmolecularorbitals