Collision dynamics of proton with formaldehyde: Fragmentation and ionization

Abstract

Using time-dependent density functional theory, applied to the valence electrons and coupled non-adiabatically to molecular dynamics of the ions, we study the ionization and fragmentation of formaldehyde in collision with a proton. Four different impact energies: 35 eV, 85 eV, 135 eV, and 300 eV are chosen in order to study the energy effect in the low energy region, and ten different incident orientations at 85 eV are considered for investigating the steric effect. Fragmentation ratios, single, double, and total electron ionization cross sections are calculated. For large impact parameters, these results are close to zero irrespective of the incident orientations due to a weak projectile-target interaction. For small impact parameters, the results strongly depend on the collision energy and orientation. We also give the kinetic energy releases and scattering angles of protons, as well as the cross section of different ion fragments and the corresponding reaction channels.

Collision dynamics of H++ N2at low energies based on time-dependent density-functional theory

“…Besides, the involved oscillatory structure found in the HOMO is most probably an evidence of the nonlinear effects that depends sensitively on the impact parameter. Similar pattern has previously been observed in other collision systems, e.g., H + −H 2 CO collisions at 85 eV [52]. The understanding of the origin of this nonlinear effect needs to be clarified, yet it is beyond the scope of the present study.…”

Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics

“…Our electron dynamics simulations are based on real-time time-dependent density functional theory (RT-TDDFT), which is a powerful theoretical approach to address attosecond dynamics of matter submitted to irradiation by laser field or charged particles. − We focus on inelastic collisions that are known to be largely dominant for kinetic energies of few tens of kiloelectronvolts and higher . The colliding particle is described as a point charge moving in space at constant velocity.…”

Time-dependent density-functional-theory investigation of the collisions of protons and α particles with uracil and adenine

“…Simulations have also been performed that include the electron dynamics in the collision using various theoretical treatments, but these calculations used atomic orbital (Gaussian based) basis sets on various small molecules [12][13][14][15]. However, localization of the wave function from a limited Gaussian basis will prevent electrons from ionizing into continuum states and studies on such radiation-molecular interactions using real-space grids could better model the ionization process [79,81,82,86,87].…”