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Reduced Radial Curves of Diatomic Molecules

[Image: see text] The prospect of using the concept of a universal reduced potential energy curve (RPC) for a broader class of radial molecular functions is explored by performing appropriate model calculations for the electric dipole moment functions of the hydrogen halides HF, HCl, and HBr. The re...

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Autor principal: Špirko, Vladimír
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601484/
https://www.ncbi.nlm.nih.gov/pubmed/37774238
http://dx.doi.org/10.1021/acs.jctc.3c00622
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author Špirko, Vladimír
author_facet Špirko, Vladimír
author_sort Špirko, Vladimír
collection PubMed
description [Image: see text] The prospect of using the concept of a universal reduced potential energy curve (RPC) for a broader class of radial molecular functions is explored by performing appropriate model calculations for the electric dipole moment functions of the hydrogen halides HF, HCl, and HBr. The reduced radial functions of the model systems, constructed from their best available theoretical approximants, coincide so closely that they can be used as few-parameter universal representations of functions available in the literature. Given the mathematical nature of the problem addressed here, the results are not limited to the functions studied but can be applied equally well to all radial molecular functions that have similar shapes, such as electric quadrupole moment and dipole polarizability functions.
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spelling pubmed-106014842023-10-27 Reduced Radial Curves of Diatomic Molecules Špirko, Vladimír J Chem Theory Comput [Image: see text] The prospect of using the concept of a universal reduced potential energy curve (RPC) for a broader class of radial molecular functions is explored by performing appropriate model calculations for the electric dipole moment functions of the hydrogen halides HF, HCl, and HBr. The reduced radial functions of the model systems, constructed from their best available theoretical approximants, coincide so closely that they can be used as few-parameter universal representations of functions available in the literature. Given the mathematical nature of the problem addressed here, the results are not limited to the functions studied but can be applied equally well to all radial molecular functions that have similar shapes, such as electric quadrupole moment and dipole polarizability functions. American Chemical Society 2023-09-29 /pmc/articles/PMC10601484/ /pubmed/37774238 http://dx.doi.org/10.1021/acs.jctc.3c00622 Text en © 2023 The Author. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Špirko, Vladimír
Reduced Radial Curves of Diatomic Molecules
title Reduced Radial Curves of Diatomic Molecules
title_full Reduced Radial Curves of Diatomic Molecules
title_fullStr Reduced Radial Curves of Diatomic Molecules
title_full_unstemmed Reduced Radial Curves of Diatomic Molecules
title_short Reduced Radial Curves of Diatomic Molecules
title_sort reduced radial curves of diatomic molecules
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601484/
https://www.ncbi.nlm.nih.gov/pubmed/37774238
http://dx.doi.org/10.1021/acs.jctc.3c00622
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