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New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction
The Na(3p) + H(2)(X(1)Σ(g)(+)) → NaH(X(1)Σ(+)) + H((2)S) reaction plays an important role in the field of diabatic reaction dynamics. A set of new diabatic potential energy surfaces (PESs) of the NaH(2) system are structured, which include the diabatic coupling between the lowest two adiabatic state...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6299287/ https://www.ncbi.nlm.nih.gov/pubmed/30568250 http://dx.doi.org/10.1038/s41598-018-35987-z |
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author | Wang, Shufen Yang, Zijiang Yuan, Jiuchuang Chen, Maodu |
author_facet | Wang, Shufen Yang, Zijiang Yuan, Jiuchuang Chen, Maodu |
author_sort | Wang, Shufen |
collection | PubMed |
description | The Na(3p) + H(2)(X(1)Σ(g)(+)) → NaH(X(1)Σ(+)) + H((2)S) reaction plays an important role in the field of diabatic reaction dynamics. A set of new diabatic potential energy surfaces (PESs) of the NaH(2) system are structured, which include the diabatic coupling between the lowest two adiabatic states. The electronic structure calculations are performed on the multi-reference configuration interaction level with the cc-pwCVQZ and aug-cc-PVQZ basis sets for Na and H atoms. 32402 geometries are chosen to construct the diabatic data by a unitary transformation based on the molecular property method. The diabatic matrix elements of [Formula: see text] , [Formula: see text] and [Formula: see text] ([Formula: see text] ) are fitted by the artificial neural network model. The spectroscopic constants of diatoms obtained from the present PESs are consistent with the experimental data. The topographical and intersection characteristics of the [Formula: see text] and [Formula: see text] surfaces are discussed. Based on the new PESs, the time-dependent quantum wave packet calculations are carried out to study the reaction mechanism of the title reaction in detail. |
format | Online Article Text |
id | pubmed-6299287 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-62992872018-12-26 New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction Wang, Shufen Yang, Zijiang Yuan, Jiuchuang Chen, Maodu Sci Rep Article The Na(3p) + H(2)(X(1)Σ(g)(+)) → NaH(X(1)Σ(+)) + H((2)S) reaction plays an important role in the field of diabatic reaction dynamics. A set of new diabatic potential energy surfaces (PESs) of the NaH(2) system are structured, which include the diabatic coupling between the lowest two adiabatic states. The electronic structure calculations are performed on the multi-reference configuration interaction level with the cc-pwCVQZ and aug-cc-PVQZ basis sets for Na and H atoms. 32402 geometries are chosen to construct the diabatic data by a unitary transformation based on the molecular property method. The diabatic matrix elements of [Formula: see text] , [Formula: see text] and [Formula: see text] ([Formula: see text] ) are fitted by the artificial neural network model. The spectroscopic constants of diatoms obtained from the present PESs are consistent with the experimental data. The topographical and intersection characteristics of the [Formula: see text] and [Formula: see text] surfaces are discussed. Based on the new PESs, the time-dependent quantum wave packet calculations are carried out to study the reaction mechanism of the title reaction in detail. Nature Publishing Group UK 2018-12-19 /pmc/articles/PMC6299287/ /pubmed/30568250 http://dx.doi.org/10.1038/s41598-018-35987-z Text en © The Author(s) 2018 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/. |
spellingShingle | Article Wang, Shufen Yang, Zijiang Yuan, Jiuchuang Chen, Maodu New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction |
title | New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction |
title_full | New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction |
title_fullStr | New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction |
title_full_unstemmed | New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction |
title_short | New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction |
title_sort | new diabatic potential energy surfaces of the nah(2) system and dynamics studies for the na(3p) + h(2) → nah + h reaction |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6299287/ https://www.ncbi.nlm.nih.gov/pubmed/30568250 http://dx.doi.org/10.1038/s41598-018-35987-z |
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