Journal
CHEMICAL PHYSICS
Volume 347, Issue 1-3, Pages 360-375Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2007.09.021
Keywords
nucleobases; core-level spectroscopy; NEXAFS; XPS
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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 pi 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. (C) 2007 Elsevier B.V. All rights reserved.
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