Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

The SF radical and its singly charged cation and anion, SF⁺ and SF^-, have been investigated on the MRCI/aug-cc-pVXZ (X = Q, 5, 6) levels of theory with Davidson correction. Both the core-valence correlation and the relativistic effect are considered. The extrapolating to the complete basis set (CBS) limit is adopted to remove the basis set truncation error. Geometrical parameters, potential energy curves (PECs), vibrational energy levels, spectroscopic constants, ionization potentials, and electron affinities of the ground electronic state for all these species are obtained. The information with respect to molecular characteristics of the SFⁿ (n=-1, 0, +1) systems derived in this work will help to extend our knowledge and to guide further experimental or theoretical researches.