Comparison of correlation effects on the inversion barriers in CF 3 and NF 3+ from perturbation theory and configuration interaction

Abstract

The barriers to inversion in NF 3 + and CF 3 have been studied using fourth-order unrestricted Møller-Plesset perturbation theory and configuration interaction with all single and double excitations relative to UHF wavefunctions. The barriers calculated by the two methods are in agreement to within 1 kcal/mol. Correlation effects are found to increase the barrier in NF 3 + while in the isoelectronic CF 3 species correlation decreases the barrier.