LCAO-MO-SCF CALCULATIONS USING GAUSSIAN BASIS FUNCTION .3. DETERMINATION OF GEOMETRY BY SCF CALCULATIONS, CF2

Results are presented of an LCAO-MO-SCF investigation of the geometry of the SCF 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 CF 2 is discussed in terms of the Walsh diagram and the population analysis results of a calculation using a more extensive 985 p basis set. Copyright © 1969 by the American Institute of Physics.