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

Source: J. Chem. Phys. 136, 024324 (2012); http://dx.doi.org/10.1063/1.3675448

Published 13 January 2012

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ISSN:
1553-9628 (online)
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AIP is a member of CrossRef AIP
Amar Dora,1 Lilianna Bryjko,2 Tanja van Mourik,2 and Jonathan Tennyson1
1Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT, United Kingdom
2School of Chemistry, University of St Andrews, North Haugh, St. Andrews, Fife KY16 9ST, United Kingdom
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 initio theoretical 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 2A[prime][prime] (pi) 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 2A[prime] (sigma) symmetry Feshbach-type resonances at energies above 5 eV. Quantitative results for the total elastic and electronic excitation cross sections are also presented. ©2012 American Institute of Physics
History: Received 31 July 2011; accepted 15 December 2011; published 13 January 2012
Digital Object Identifier: http://dx.doi.org/10.1063/1.3675448

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