Calculation of X-ray photoemission shifts for some metallic elements using Slater's transition state theory

The calculation of the core level binding energy shifts (Δ E/sup i/ = epsilon/sub i//sup atom/ - epsilon/sub i//sup metal/) for Mg, Al, Cd, In, and Sn using Slater's transition state theory (STST) is reported. An alternative to the STST is utilized via the Δ SCF method requiring four self-consitent calculations. Results of the calculation of the core level binding energy shifts also for 3d and 4d states in Cd and In are given and compared with experimental values from X-ray photoemission spectroscopy (XPS). The results for d states are in good agreement with values of the Δ SCF work and with the experiment