On Interpretation of ESCA Spectra with Application to Thymine and Other Molecules

1s binding energies are calculated for nitrogen atoms in thymine, pyrrole, adenine, and pyridine and for carbon atoms in thymine, adenine, pyrrole, and furan, and compared with experimental values. Calculations are performed in the framework of a perturbational model using CNDO molecular wave functions. Interactions of the 1s electron with its own atom are calculated exactly whereas interactions with neighbor atoms are calculated according to two levels of approximation: (1) Point charge approximation. (2) Rigorous calculations of integrals. Magnitudes of the different interactions and integrals are analysed. The questions of assignments of ESCA shifts and the errors inherent in the calculations are discussed.