AB-INITIO POTENTIAL-ENERGY FUNCTION FOR THE DYNAMICS OF THE FLUORONIUM ION

The various structures and geometries of the cation FH2+ (fluoronium ion) have been investigated over a broad range of relative orientations between the proton and the HF molecule using ab initio, correlated wave functions and focusing on the lowest-energy channel that can lead to the production of vibrationally excited HF in the collisions with near-thermal H+ atoms. Various quality controls have been carried out on the accuracy of the target molecule description and a reliable, overall structure of the vibrational - rotational potential energy surface is obtained, for the first time extensively enough, to carry out scattering calculations in the direct excitation channels for the rotovibrational modes.