Bicentric rescaling of CNDO [complete neglect of differential overlap]/2 theory. Applications to inorganic fluorides

Abstract

Relative bicentric contributions to the total CNDO/2 molecular energy are examined for 41 molecules using energy partitioning concepts. External rescaling of bicentric contributions permits estimation of reliable bond and atomization energies but brings about no improvement in the potential of CNDO theory in predicting geometries. Specific results are discussed for the fluorides of oxygen and boron.