Calculation of the inversion barriers of CF3 and NF3+

Claude Pouchan (1) , M. Papailhou

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

SCF and CI calculations of the inversion barriers in NF3+ and CF3 are reported. Our best calculations predict barrier heights of 17.1 and 39.1 kcal mol-1 for NF3+ and CF3, respectively. The value for NF3+ is in good agreement with experiment. Inclusion of electron correlation increases the barrier height for both species, in disagreement with previous calculations of Dixon (J. Chem. Phys. 83 (1985) 6055). © 1987.

Domaines: Chimie théorique et/ou physique

Claude Pouchan, M. Papailhou. Calculation of the inversion barriers of CF3 and NF3+. Chemical Physics Letters, 1987, 133 (4), pp.298-302. ⟨10.1016/0009-2614(87)87071-9⟩. ⟨hal-01598794⟩