Potential Energy Surface Calculations by means of the Electronic Propagator Theory: Applications in Study of three Renner Splitting Systems

Based on an assumption of Equation （1）, the electronic propagator theory can be used for calculations of potential energy surfaces of molecular cations and radicals. Our calculations, using such an approach, on the CO₂⁺, NH₂ and BeF₂⁺ systems predicted correct patterns of the Renner splitting, respectively. A preliminary discussion on this approach is presented.