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.
AB-INITIO POTENTIAL-ENERGY FUNCTION FOR THE DYNAMICS OF THE FLUORONIUM ION
A Palma
1993
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
