An accurate ground state potential surface for the scattering reaction F− + F2(v, j) → F2(v′, j′) + F−. Issue 4 (15th January 2019)

• Record Type: Journal Article
• Authors: Wang, Dequan; Wang, Deguo; Fu, Liwei; Wang, Jianyu; Shi, Guang; Li, Yanchun; Huang, Xuri
• Is Part Of: RSC advances. Volume 9:Issue 4(2019)
• Page Start: 1929
• Page End: 1932
• Publication Date: 2019-01-15
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c8ra09607d
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The accuracy of three-dimensional adiabatic potential energies for F3 − ions is reduced with higher level ab initio methods. 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 ′).