Theoretical study on the ground electronic state of SCl+ and SCl−

The molecular structures of the ground electronic states of SCl+ and SCl− have been calculated by using the coupled-cluster method in combination with the correlation-consistent basis sets aug-cc-pVXZ (X = D, T, Q, 5, 6). The equilibrium parameters, potential energy curves, force constants and relevant spectroscopic parameters of both molecular ions are derived. The vibrational energy levels and corresponding rotational and centrifugal distortion constants of the ground electronic states of both systems were obtained by solving the radial Schrödinger equation of nuclear motion. The computations for neutral SCl radical on the same levels of theory and extrapolation procedures were also carried out. The ionization potentials, electron affinities of the neutral molecule as well as vertical detachment energies of the anion were also discussed.