Density functional theory for the photoionization dynamics of uracil Academic Article uri icon

abstract

  • Photoionization dynamics of the RNA base uracil is studied in the framework of density functional theory. The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the calculation of the electronic continuum spectrum which uses a set of B-spline radial basis functions and a Kohn-Sham density functional Hamiltonian. Both valence and core ionizations are considered. Scattering resonances in selected single-particle ionization channels are classified by the symmetry of the resonant state and the peak energy position in the photoelectron kinetic energy scale; the present results highlight once more the site specificity of core ionization processes. We further suggest that the resonant structures previously characterized in low-energy electron collision experiments are partly shifted below threshold by the photoionization processes. A critical evaluation of the theoretical results provides a guide for future experimental work on similar biosystems.

author list (cited authors)

  • Toffoli, D., Decleva, P., Gianturco, F. A., & Lucchese, R. R.

publication date

  • January 1, 2007 11:11 AM