AB INITIO CALCULATION OF STRUCTURES AND INVERSION BARRIERS IN $NH_{3}$ $NH_{2}$F, $NHF_{2}$, AND $NF_{3}$

Abstract

The structures and energies of pyramidal and planar conformers of the molecules $NH_{3}$, $NH_{2}$F, $NHF_{2}$, and $NF_{3}$ have been calculated with a (7,3) basis of Gaussian lobe functions. The influence of adding d functions to the nitrogen basis set has also been investigated. Structural changes during inversion are discussed as well as the effect of fluorine substitution on the structures and on the inversion barriers.