LCAO–MO–SCF Calculations Using Gaussian Basis Functions. III. Determination of Geometry by SCF Calculations, CF2

Abstract

Results are presented of an LCAO–MO–SCF investigation of the geometry of the CF2 molecule. It is shown that a well-chosen 582p Gaussian set is sufficient to determine reliably the geometry of triatomic molecules. A Walsh-type orbital diagram is given which shows a number of features which differ from the predictions of Walsh. The bonding in CF2 is discussed in terms of the Walsh diagram and the population analysis results of a calculation using a more extensive 985p basis set.