Jahn-Teller effect and dissociation from the ground state of CF 4+

Abstract

The Jahn-Teller (JT) effect in the CF 4 + ion and the reaction path with C 3v symmetry have been studied by ab initio methods, at HF and MP2 levels and by using several basis sets. The equilibrium structures for C 3v, C 2v and D 2d JT distortions have been calculated. There is no obvious JT distortion from the tetrahedral geometry of the 2T 1 state of CF 4 + for C 3v symmetry. However, CF 4 + has a significant minimum in the ground state with C 3v symmetry, which shows evidences of a structure of a metastable complex (CF 3 +-F). Calculations show that the ground state of this ion is unstable to dissociation, CF 3 + + F, when the zero-point vibrational energy (ZPVE) is considered.