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A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole
In this paper, we introduce specific approximations to simplify the vibronic treatment in modeling absorption and emission spectra, allowing us to include a huge number of vibronic transitions in the calculations. Implementation of such a simplified vibronic treatment within our general approach for...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9739849/ https://www.ncbi.nlm.nih.gov/pubmed/36500228 http://dx.doi.org/10.3390/molecules27238135 |
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author | Chen, Cheng Giuseppe Aschi, Massimiliano D’Abramo, Marco Amadei, Andrea |
author_facet | Chen, Cheng Giuseppe Aschi, Massimiliano D’Abramo, Marco Amadei, Andrea |
author_sort | Chen, Cheng Giuseppe |
collection | PubMed |
description | In this paper, we introduce specific approximations to simplify the vibronic treatment in modeling absorption and emission spectra, allowing us to include a huge number of vibronic transitions in the calculations. Implementation of such a simplified vibronic treatment within our general approach for modelling vibronic spectra, based on molecular dynamics simulations and the perturbed matrix method, provided a quantitative reproduction of the absorption and emission spectra of aqueous indole with higher accuracy than the one obtained when using the existing vibronic treatment. Such results, showing the reliability of the approximations employed, indicate that the proposed method can be a very efficient and accurate tool for computational spectroscopy. |
format | Online Article Text |
id | pubmed-9739849 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-97398492022-12-11 A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole Chen, Cheng Giuseppe Aschi, Massimiliano D’Abramo, Marco Amadei, Andrea Molecules Article In this paper, we introduce specific approximations to simplify the vibronic treatment in modeling absorption and emission spectra, allowing us to include a huge number of vibronic transitions in the calculations. Implementation of such a simplified vibronic treatment within our general approach for modelling vibronic spectra, based on molecular dynamics simulations and the perturbed matrix method, provided a quantitative reproduction of the absorption and emission spectra of aqueous indole with higher accuracy than the one obtained when using the existing vibronic treatment. Such results, showing the reliability of the approximations employed, indicate that the proposed method can be a very efficient and accurate tool for computational spectroscopy. MDPI 2022-11-22 /pmc/articles/PMC9739849/ /pubmed/36500228 http://dx.doi.org/10.3390/molecules27238135 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Chen, Cheng Giuseppe Aschi, Massimiliano D’Abramo, Marco Amadei, Andrea A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole |
title | A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole |
title_full | A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole |
title_fullStr | A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole |
title_full_unstemmed | A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole |
title_short | A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole |
title_sort | simplified treatment for efficiently modeling the spectral signal of vibronic transitions: application to aqueous indole |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9739849/ https://www.ncbi.nlm.nih.gov/pubmed/36500228 http://dx.doi.org/10.3390/molecules27238135 |
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