title: Density functional theory for the photoionization dynamics of uracil.
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.
authors.affiliation: The Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark. toffoli@chem.au.dk
authors.forename: D
authors.initials: D
authors.lastname: Toffoli
authors.forename: P
authors.initials: P
authors.lastname: Decleva
authors.forename: F A
authors.initials: FA
authors.lastname: Gianturco
authors.forename: R R
authors.initials: RR
authors.lastname: Lucchese
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D008956:Models, Chemical; D015394:Molecular Structure; D010777:Photochemistry; D011789:Quantum Theory; D014498:Uracil / Q000737:chemistry*
chemical_list: D014498:Uracil