Detailed study of pyridine at the C 1s and N 1s ionization thresholds: The influence of the vibrational fine structure

Near-edge x-ray absorption fine structure (NEXAFS) spectra at ionization thresholds of pyridine and deutered d₅ pyridine in the gas phase was recorded. Quantum chemical calculations were performed to assign the observed peaks in the experimental spectra and to study the vibrational structure. Density functional theory (DFT) calculations were performed to interpret the experimental spectra and to assign the observed peaks.The theoretical x-ray absorption spectra were generated by the transition potential (TP) method in combination with a double basis set technique.