Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method
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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.
Dora , A , Bryjko , L , van Mourik , T & Tennyson , J 2012 , ' Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method ' Journal of Chemical Physics , vol. 136 , no. 2 , 024324 . https://doi.org/10.1063/1.3675448
Journal of Chemical Physics
Copyright 2012, American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in the Journal of Chemical Physics, Vol 136, Issue 2, and may be found at: http://scitation.aip.org/content/aip/journal/jcp/136/2/10.1063/1.3675448
DescriptionThis project was funded by the UK Engineering and Physical Sciences Research Council.
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