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.
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