Electron nuclear dynamics of proton collisions with DNA/RNA bases at ELab = 80 keV: A contribution to proton cancer therapy research

Abstract

The reactions: H++B, B=adenine, cytosine, thymine and uracil, at ELab=80keV, 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.