Collision dynamics of proton to water dimer at 250 eV

摘要

Applying a real-space, real-time implementation of time-dependent density functional theory coupled to molecular dynamics (TDDFT-MD) non-adiabatically, we study the ionization and fragmentation of water dimer in collision with a proton at 250 eV. Four different incident orientations with various impact parameters are employed to account for orientation effects. The reaction channels, electronic density evolution, scattering pattern and energy loss of proton are obtained. We find that proton is scattered away for all impact parameters and the head-on collision effects the energy loss of proton dominantly as well as the scattering angle. The locations of peaks of the scattering angles are similar to those corresponding to the energy loss. The single-electron capture, the double-electron capture as well as the total electron capture cross-sections are obtained. We find that the single-electron capture cross-section contributes most to the total electron capture cross-section and the calculated total electron capture cross-section is in reasonable agreement with experimental and other theoretical results with respect to water gas and liquid water.