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

Abstract

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 SF n (n = −1, 0, +1) systems derived in this work will help to extend our knowledge and to guide further experimental or theoretical researches.

Theoretical Study on the Electronic Structure and Transition Properties of Low Excited States of SeCl+

“…Since sulfur and selenium are in the same main group (VIA), we speculate that SeCl + also has similar properties. Similar to those of SCl + , the spectroscopy properties of SCl – , NS – , SF + , SF – , and MgS + have been extensively studied. According to the above summary, we found that the spectroscopy properties of many molecules including cations have been widely studied, but the spectroscopy properties of SeCl + ions have been reported.…”