One‐electron binding and auger energies of sulfur in atomic and molecular states

We present reasonably accurate one‐electron binding and Auger energies in S (most accurate), H 2 S, H 2 SO, H 2 SO 2 , H 4 SO 2 , and SO 2 . These are computed at the ΔSCF level or ΔSCF plus relativistic, correlation, and radiative effects. For the S atom, only those correlation effects which contribute the most to the difference of total energies are considered. These are computed by CI using variationally optimized virtual orbitals. The relativistic corrections for S are included at the Fock‐Dirac level. The radiative corrections for the K shell are computed by our previously simple but seemingly accurate approach.