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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
Descripción
Sumario: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′).