Abstract
Δ Hartree–Fock ( Δ HF) and Δ Kohn–Sham ( Δ KS) orbital theories are used to calculate C(1s) and N(1s) core electron binding energies and chemical shifts of pyrrole and pyridine molecules. As a result, combination of Δ KS and B3LYP functional appears as a very promising approach for the determination of the core excitation/ionization energies. For the carbon series in pyridine, electronic correlation is essential in correctly predicting the relative shifts among carbon atoms. A strong dynamical differential correlation energy for carbon and nitrogen has been revealed and can be related to the large magnitude of electronic transfer from ligands to the core ionized site.
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