Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method

Amar Dora, Lilianna Bryjko, Tanja van Mourik, Jonathan Tennyson

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22 Citations (Scopus)

Abstract

R-matrix calculations on electron collisions with the purine bases found in DNA and RNA (i.e., adenine and guanine) are presented. Resonant anion states of these systems are identified by employing different approximation levels of ab initiotheoretical methods, such as the static exchange, the static exchange plus polarization, and the close-coupling methods. The results are compared with other available calculations and experiments. All of these ab initio approximations, which we refer to as a scattering “model,” give four shape resonances of 2 A ′′ (π) symmetry within the energy range of 10 eV for both molecules. For adenine, the most sophisticated method, the close-coupling model, gives two very narrow 2 A ′ (σ) symmetry Feshbach-type resonances at energies above 5 eV. Quantitative results for the total elastic and electronic excitation cross sections are also presented.
Original languageEnglish
Article number024324
Number of pages8
JournalJournal of Chemical Physics
Volume136
Issue number2
DOIs
Publication statusPublished - Jan 2012

Keywords

  • Electron scattering
  • Polarisation
  • DNA
  • Elasticity
  • Electric dipole moments
  • Excitation energies

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