Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+)

In this work we quantitatively study the reliability of the frozen nuclei approximation for ultrafast dynamics. Specifically we study laser excitation of HCCI(+) from its ground state to the first electronically excited state. The population of the first excited state is obtained by both the frozen...

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Detalles Bibliográficos
Autores principales: Jia, Dongming, Yang, Yonggang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8966390/
https://www.ncbi.nlm.nih.gov/pubmed/35372267
http://dx.doi.org/10.3389/fchem.2022.857348
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author Jia, Dongming
Yang, Yonggang
author_facet Jia, Dongming
Yang, Yonggang
author_sort Jia, Dongming
collection PubMed
description In this work we quantitatively study the reliability of the frozen nuclei approximation for ultrafast dynamics. Specifically we study laser excitation of HCCI(+) from its ground state to the first electronically excited state. The population of the first excited state is obtained by both the frozen nuclei approximation and by multidimensional nuclear dynamics. Detailed comparison of the results by the two methods are performed to provide quantitative criteria for the reliability of the frozen nuclei approximation for this system.
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spelling pubmed-89663902022-03-31 Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+) Jia, Dongming Yang, Yonggang Front Chem Chemistry In this work we quantitatively study the reliability of the frozen nuclei approximation for ultrafast dynamics. Specifically we study laser excitation of HCCI(+) from its ground state to the first electronically excited state. The population of the first excited state is obtained by both the frozen nuclei approximation and by multidimensional nuclear dynamics. Detailed comparison of the results by the two methods are performed to provide quantitative criteria for the reliability of the frozen nuclei approximation for this system. Frontiers Media S.A. 2022-03-16 /pmc/articles/PMC8966390/ /pubmed/35372267 http://dx.doi.org/10.3389/fchem.2022.857348 Text en Copyright © 2022 Jia and Yang. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Jia, Dongming
Yang, Yonggang
Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+)
title Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+)
title_full Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+)
title_fullStr Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+)
title_full_unstemmed Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+)
title_short Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI(+)
title_sort systematic investigation of the reliability of the frozen nuclei approximation for short-pulse excitation: the example of hcci(+)
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8966390/
https://www.ncbi.nlm.nih.gov/pubmed/35372267
http://dx.doi.org/10.3389/fchem.2022.857348
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