Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra

The method for reconstruction of an adiabatic potential energy curve from experimental dispersed fluorescence spectra has been developed. The novelty of the method relies on a unique approach of simultaneous use of [Formula: see text] and [Formula: see text] parts of the spectrum. The method is base...

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Autores principales: Urbańczyk, Tomasz, Koperski, Jarosław, Kaszewski, Gabriel, Synak, Mikołaj, Swenda, Jakub, Krośnicki, Marek
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10576034/
https://www.ncbi.nlm.nih.gov/pubmed/37833398
http://dx.doi.org/10.1038/s41598-023-44488-7
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author Urbańczyk, Tomasz
Koperski, Jarosław
Kaszewski, Gabriel
Synak, Mikołaj
Swenda, Jakub
Krośnicki, Marek
author_facet Urbańczyk, Tomasz
Koperski, Jarosław
Kaszewski, Gabriel
Synak, Mikołaj
Swenda, Jakub
Krośnicki, Marek
author_sort Urbańczyk, Tomasz
collection PubMed
description The method for reconstruction of an adiabatic potential energy curve from experimental dispersed fluorescence spectra has been developed. The novelty of the method relies on a unique approach of simultaneous use of [Formula: see text] and [Formula: see text] parts of the spectrum. The method is based on the Genetic Algorithm (GA) procedure and determines potential energy curve integrally, below and above the dissociation energy limit. The method was tested on the artificially generated reference spectrum as well as experimental spectrum of [Formula: see text] transition in Hg[Formula: see text] . The tests show very good accuracy of simulation based on GA results with artificially generated reference spectrum as well as with the experimental one.
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spelling pubmed-105760342023-10-15 Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra Urbańczyk, Tomasz Koperski, Jarosław Kaszewski, Gabriel Synak, Mikołaj Swenda, Jakub Krośnicki, Marek Sci Rep Article The method for reconstruction of an adiabatic potential energy curve from experimental dispersed fluorescence spectra has been developed. The novelty of the method relies on a unique approach of simultaneous use of [Formula: see text] and [Formula: see text] parts of the spectrum. The method is based on the Genetic Algorithm (GA) procedure and determines potential energy curve integrally, below and above the dissociation energy limit. The method was tested on the artificially generated reference spectrum as well as experimental spectrum of [Formula: see text] transition in Hg[Formula: see text] . The tests show very good accuracy of simulation based on GA results with artificially generated reference spectrum as well as with the experimental one. Nature Publishing Group UK 2023-10-13 /pmc/articles/PMC10576034/ /pubmed/37833398 http://dx.doi.org/10.1038/s41598-023-44488-7 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Urbańczyk, Tomasz
Koperski, Jarosław
Kaszewski, Gabriel
Synak, Mikołaj
Swenda, Jakub
Krośnicki, Marek
Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra
title Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra
title_full Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra
title_fullStr Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra
title_full_unstemmed Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra
title_short Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra
title_sort genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10576034/
https://www.ncbi.nlm.nih.gov/pubmed/37833398
http://dx.doi.org/10.1038/s41598-023-44488-7
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