Calculation of Core Electron Binding Energies Using the Pseudopotential Method
2010
Ab initio calculations using the pseudopotential method do not allow to determine the energy of the core orbitals. As a consequence it is impossible to compute the shift in binding energy in X-ray electron spectroscopy for a series of molecules. It is shown that this shift can be calculated using the difference in electrostatic potential exercised at the nucleus by the valence electrons.
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