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One‐electron binding and auger energies of sulfur in atomic and molecular states
Author(s) -
Theodorakopoulos G.,
Nicolaides C. A.,
Beck D. R.
Publication year - 2009
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.560160863
Subject(s) - atomic physics , electronic correlation , atomic orbital , auger , relativistic quantum chemistry , radiative transfer , atom (system on chip) , binding energy , electron , chemistry , physics , quantum mechanics , computer science , embedded system
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.