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An accurate ground state potential surface for the scattering reaction F(−) + F(2)(v,j) → F(2)(v′,j′) + F(−)
The accuracy of three-dimensional adiabatic potential energies for F(3)(−) ions is reduced with higher level ab initio methods. The accurate numerically fitted method, the 3D-spline method, was performed to obtain an accurate adiabatic potential energy surface for the ground state of F(3)(−) ions. A...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9059729/ https://www.ncbi.nlm.nih.gov/pubmed/35516137 http://dx.doi.org/10.1039/c8ra09607d |
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author | Wang, Dequan Wang, Deguo Fu, Liwei Wang, Jianyu Shi, Guang Li, Yanchun Huang, Xuri |
author_facet | Wang, Dequan Wang, Deguo Fu, Liwei Wang, Jianyu Shi, Guang Li, Yanchun Huang, Xuri |
author_sort | Wang, Dequan |
collection | PubMed |
description | The accuracy of three-dimensional adiabatic potential energies for F(3)(−) ions is reduced with higher level ab initio methods. The accurate numerically fitted method, the 3D-spline method, was performed to obtain an accurate adiabatic potential energy surface for the ground state of F(3)(−) ions. A linear minimum geometry was found in the present work, and the corresponding parameters were in excellent agreement with those of the optimized structure and those reported in previous work. By comparing the lowest potential energies for different attacking angles one can see that the favorite reaction pathway for the title reaction is F(−) + F(2)(v,j) → F(3)(−)(C(∞)) → F(−) + F(2)(v′,j′). |
format | Online Article Text |
id | pubmed-9059729 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-90597292022-05-04 An accurate ground state potential surface for the scattering reaction F(−) + F(2)(v,j) → F(2)(v′,j′) + F(−) Wang, Dequan Wang, Deguo Fu, Liwei Wang, Jianyu Shi, Guang Li, Yanchun Huang, Xuri RSC Adv Chemistry The accuracy of three-dimensional adiabatic potential energies for F(3)(−) ions is reduced with higher level ab initio methods. The accurate numerically fitted method, the 3D-spline method, was performed to obtain an accurate adiabatic potential energy surface for the ground state of F(3)(−) ions. A linear minimum geometry was found in the present work, and the corresponding parameters were in excellent agreement with those of the optimized structure and those reported in previous work. By comparing the lowest potential energies for different attacking angles one can see that the favorite reaction pathway for the title reaction is F(−) + F(2)(v,j) → F(3)(−)(C(∞)) → F(−) + F(2)(v′,j′). The Royal Society of Chemistry 2019-01-15 /pmc/articles/PMC9059729/ /pubmed/35516137 http://dx.doi.org/10.1039/c8ra09607d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Wang, Dequan Wang, Deguo Fu, Liwei Wang, Jianyu Shi, Guang Li, Yanchun Huang, Xuri An accurate ground state potential surface for the scattering reaction F(−) + F(2)(v,j) → F(2)(v′,j′) + F(−) |
title | An accurate ground state potential surface for the scattering reaction F(−) + F(2)(v,j) → F(2)(v′,j′) + F(−) |
title_full | An accurate ground state potential surface for the scattering reaction F(−) + F(2)(v,j) → F(2)(v′,j′) + F(−) |
title_fullStr | An accurate ground state potential surface for the scattering reaction F(−) + F(2)(v,j) → F(2)(v′,j′) + F(−) |
title_full_unstemmed | An accurate ground state potential surface for the scattering reaction F(−) + F(2)(v,j) → F(2)(v′,j′) + F(−) |
title_short | An accurate ground state potential surface for the scattering reaction F(−) + F(2)(v,j) → F(2)(v′,j′) + F(−) |
title_sort | accurate ground state potential surface for the scattering reaction f(−) + f(2)(v,j) → f(2)(v′,j′) + f(−) |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9059729/ https://www.ncbi.nlm.nih.gov/pubmed/35516137 http://dx.doi.org/10.1039/c8ra09607d |
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