Chemical Physics Letters, Vol.603, 82-88, 2014
Electron nuclear dynamics of proton collisions with DNA/RNA bases at E-Lab=80 keV: A contribution to proton cancer therapy research
The reactions: H+ + B, B = adenine, cytosine, thymine and uracil, at E-Lab = 80 keV, relevant in proton cancer therapy, are investigated with the simplest-level electron nuclear dynamics (SLEND) and SLEND/Kohn-Sham-density-functional-theory (SLEND/KSDFT) methods. These time-dependent, direct, and non-adiabatic methods utilize nuclear classical mechanics and electronic single-determinantal wavefunctions. Results from this study include snapshots of the simulated reactions depicting base-to-proton electron transfers, base-to-proton total electron-transfer probabilities from various reactants' initial conditions, and base-to-proton 1-electron-transfer total integral cross sections. The last properties are compared with results from the only available experiment on these systems and from three alternative theories. (C) 2014 Elsevier B.V. All rights reserved.