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An accurate ground state potential surface for the scattering reaction F⁻ + F₂(v,j) → F₂(v′,j′) + F⁻

Author:
Wang, Dequan, Wang, Deguo, Fu, Liwei, Wang, Jianyu, Shi, Guang, Li, Yanchun, Huang, Xuri
Source:
RSC advances 2019 v.9 no.4 pp. 1929-1932
ISSN:
2046-2069
Subject:
fluorides, geometry, ions, potential energy
Abstract:
The accuracy of three-dimensional adiabatic potential energies for F₃⁻ 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 F₃⁻ 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⁻ + F₂(v,j) → F₃⁻(C∞) → F⁻ + F₂(v′,j′).
Agid:
6269721