Ground and Excited Electronic States and Molecular Vibrations of Some Polyatomic Molecules

Abstract

The vibration potential functions of electronic ground and excited states of molecules of C_2v and D_6h symmetry are computed and compared. From this, quantitative characteristics of the molecular orbitals belonging to the correlated angular molecules and to a negative ion are deduced and, in this connection, the structure of the CF₂ and CH₂ radicals is discussed. The behavior of the interaction terms is examined, and a rule concerned with their sign is obtained in the case of n→π^* and π→π^* transitions. Various other effects, such as the σ—π resonance and the part played by the lone‐pair electrons, are studied.