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A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine |
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| Authors: | O Plekan V Feyer R Richter M Coreno M de Simone KC Prince AB Trofimov EV Gromov IL Zaytseva J Schirmer |
| Institution: | aSincrotrone Trieste, Area Science Park, I-34012 Basovizza, Trieste, Italy bCNR-IMIP, Montelibretti, Rome I-00016, Italy cLaboratorio Nazionale TASC, INFM-CNR, 34012 Trieste, Italy dLaboratory of Quantum Chemistry, Irkutsk State University, Karl Marx str. 1, 664003 Irkutsk, Russian Federation eTheoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany |
| Abstract: | The core level electron excitation and ionization spectra of thymine and adenine have been investigated by photoabsorption and photoemission spectroscopy, and the results interpreted by means of ab initio calculations using the second-order algebraic–diagrammatic construction (ADC(2)) method for the polarization propagator and the fourth-order ADC method (ADC(4)) for the one-particle Green’s function. The photoabsorption spectra are dominated by transitions from core levels to unoccupied π states, but also show clear structures due to Rydberg transitions. The calculated spectra are in good agreement with the experimental results, and many of the observed structures are assigned. |
| Keywords: | Nucleobases Core-level spectroscopy NEXAFS XPS |
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