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Ab initio potential energy function for the dynamics of the fluoronium ion
Author(s) -
Gianturco F. A.,
Buonomo E.,
Semprini E.,
Stefani F.,
Palma Amadeo
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560470503
Subject(s) - ab initio , excited state , excitation , chemistry , atomic physics , ion , potential energy , potential energy surface , molecule , range (aeronautics) , ab initio quantum chemistry methods , scattering , proton , wave function , molecular physics , physics , materials science , optics , organic chemistry , quantum mechanics , composite material
The various structures and geometries of the cation FH 2 +(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. © 1993 John Wiley & Sons, Inc.