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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...

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Detalles Bibliográficos
Autores principales: Wang, Dequan, Wang, Deguo, Fu, Liwei, Wang, Jianyu, Shi, Guang, Li, Yanchun, Huang, Xuri
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
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′).
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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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