Ab initio treatment of the Renner-Teller effect in tetra-atomic molecules undergoing large amplitude bending vibrations Original Research Article

The ab initio approach for handling the Renner-Teller effect in tetra-atomic molecules we derived in previous work is generalized to asymmetric molecules undergoing large-amplitude bending vibrations. The results of test calculations on the X2Πu state of B2H2+ are presented. Article Outline 1. Introduction 2. Ab initio approach for handling the Renner-Teller effect in tetra-atomic molecules 2.1. Choice of the kinetic energy operator 2.2. Representation of the potential 2.3. Description of the variational approach 3. Results and discussion