Theoretical calculations on the potential energy curves of electronic states of CF: Rydberg states of CF above the lowest ionization limit

摘要

Adiabatic potential energy curves of forty doublet electronic states of CF have been determined by configuration interaction calculations, over the range of internuclear distances R from 1.8 to 50.0 bohr. Rydberg states of CF converging to excited electronic states of the cation are calculated above the ground state of CF~+ at short R. Rydberg-valence interactions result in a complicated pattern of avoided crossings at intermediate R, leading to predissociation of the Rydberg states as well as to a rationalization of production of ground state F(~2P~0) + C(~3P), and F(~2P~0) + C(~1D) fragments from the dissociative recombination of CF~+ + e-.