Density functional theory for the photoionization dynamics of uracil

J Chem Phys. 2007 Dec 21;127(23):234317. doi: 10.1063/1.2813349.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Hydrogen Bonding
  • Models, Chemical*
  • Molecular Structure
  • Photochemistry
  • Quantum Theory*
  • Uracil / chemistry*

Substances

  • Uracil