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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...

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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
Descripción
Sumario:[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.