The electronic and geometrical structure of the CF4- anion and its neutral parent, CF4, are calculated with the second-order Moller-Plesset perturbation theory. Several diffuse sp shells were added to the standard 6-31+G* basis when calculating the potential energy surface of the CF4+e- system. It was found that the CF4 molecule does not attach an additional electron in the ground state, i.e., the molecule possesses a zero vertical electron affinity under the Born-Oppenheimer approximation. The optimized C3v and C2v configurations of the anion are transition states, whereas its Cs configuration corresponds to a local minimum and is thermodynamically stable by 20 kcal/ mol. The CF4 molecule has the negative adiabatic electron affinity of -1.22 eV with respect to this configuration of the anion.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry