AB INITIO CALCULATION OF STRUCTURES AND INVERSION BARRIERS IN $NH_{3}$ $NH_{2}$F, $NHF_{2}$, AND $NF_{3}$
Publisher:
Ohio State UniversityAbstract:
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.
Description:
Author Institution: Department of Chemistry, The University of Texas
Type:
articleOther Identifiers:
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