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Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor

Apparent presence of the nuclear-spin species of a hydrogen molecule, para-hydrogen and ortho-hydrogen, associated with the quantum rotation is a manifestation of the nuclear quantum nature of hydrogen, governing not only molecular structures but also physical and chemical properties of hydrogen mol...

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Autores principales: Hyeon-Deuk, Kim, Chang, I-Ya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814564/
https://www.ncbi.nlm.nih.gov/pubmed/36697851
http://dx.doi.org/10.1038/s42004-022-00788-z
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author Hyeon-Deuk, Kim
Chang, I-Ya
author_facet Hyeon-Deuk, Kim
Chang, I-Ya
author_sort Hyeon-Deuk, Kim
collection PubMed
description Apparent presence of the nuclear-spin species of a hydrogen molecule, para-hydrogen and ortho-hydrogen, associated with the quantum rotation is a manifestation of the nuclear quantum nature of hydrogen, governing not only molecular structures but also physical and chemical properties of hydrogen molecules. It has been a great challenge to observe and calculate real-time dynamics of such molecularized fermions. Here, we developed the non-empirical quantum molecular dynamics method that enables real-time molecular dynamics simulations of hydrogen molecules satisfying the nuclear spin statistics of the quantum rotor. While reproducing the species-dependent quantum rotational energy, population ratio, specific heat, and H-H bond length and frequency, we found that their translational, orientational and vibrational dynamics becomes accelerated with the higher rotational excitation, concluding that the nuclear quantum rotation stemmed from the nuclear spin statistics can induce various kinds of dynamics and reactions intrinsic to each hydrogen species.
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spelling pubmed-98145642023-01-10 Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor Hyeon-Deuk, Kim Chang, I-Ya Commun Chem Article Apparent presence of the nuclear-spin species of a hydrogen molecule, para-hydrogen and ortho-hydrogen, associated with the quantum rotation is a manifestation of the nuclear quantum nature of hydrogen, governing not only molecular structures but also physical and chemical properties of hydrogen molecules. It has been a great challenge to observe and calculate real-time dynamics of such molecularized fermions. Here, we developed the non-empirical quantum molecular dynamics method that enables real-time molecular dynamics simulations of hydrogen molecules satisfying the nuclear spin statistics of the quantum rotor. While reproducing the species-dependent quantum rotational energy, population ratio, specific heat, and H-H bond length and frequency, we found that their translational, orientational and vibrational dynamics becomes accelerated with the higher rotational excitation, concluding that the nuclear quantum rotation stemmed from the nuclear spin statistics can induce various kinds of dynamics and reactions intrinsic to each hydrogen species. Nature Publishing Group UK 2022-12-03 /pmc/articles/PMC9814564/ /pubmed/36697851 http://dx.doi.org/10.1038/s42004-022-00788-z Text en © The Author(s) 2022 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Hyeon-Deuk, Kim
Chang, I-Ya
Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor
title Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor
title_full Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor
title_fullStr Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor
title_full_unstemmed Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor
title_short Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor
title_sort real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814564/
https://www.ncbi.nlm.nih.gov/pubmed/36697851
http://dx.doi.org/10.1038/s42004-022-00788-z
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