Knowledge Bank

Ab initio potential energy curves for the ground and low-lying excited states of CuF have been calculated using relativistic effective core potentials and including spin-orbit interactions. All potential curves have maxima which have been characterized by height and width. These barriers could allow metastable vibrational states and are caused by the interaction of initially lower-energy bonding ionic potential curves with repulsive, covalent potential curves. Avoided crossings are tabulated by type of interaction with estimates of the energy differences at closest approach. Of the states corresponding to the observed spectra, the $Re$ states show the greatest effects of spin-orbit interactions. All of the excited states can be characterized by simple descriptions both in the $Re$ region and at large R. Results for CuCl may also be presented.