Dynamics for the dynamic Frank Harris: Exploring H⁺ + CF₄ at E_lab = 20 and 30 eV

Abstract

ABSTRACT:The H ϩ ϩ CF 4 reaction at collision energies E Lab ϭ 20 and 30 eV is investigated with the electron nuclear dynamics (END) theory. The level of END herein employed prescribes a classical-mechanics description for the nuclei and a singledeterminantal representation for the electrons. The results include visualizations of the simulated collisions, and calculations of various scattering properties. The present simulations always predict noncharge-transfer scattering (NCTS) for H ϩ ϩ CF 4 and exclude charge-transfer, dissociation, and rearrangement reactions. The predicted rainbow angles and the total NCTS differential cross sections agree satisfactorily with the available experimental results. The present results are compared with those of the previously simulated H ϩ ϩ CH 4 .

Electron nuclear dynamics of time-dependent symmetry breaking in H+ + H2O at ELab = 28.5–200.0 eV: a prototype for ion cancer therapy reactions

“…10 exhibits the typical scattering features observed in H + -molecule collisions. 32–39 Specifically, in all the curves, the sharp minimum at low impact parameters is the secondary rainbow scattering angle θ SR Lab that corresponds to the maximum deflection of the projectile from the initial plane of travelling determined by and ( cf. Fig.…”

“…are the momenta of the projectile at the [32][33][34][35][36][37][38][39] Specifically, in all the curves, the sharp minimum at low impact parameters is the secondary rainbow scattering angle y SR Lab that corresponds to the maximum deflection of the projectile from the initial plane of travelling determined by 1); 36 if the projectile remains on this plane during collision, 36 y SR Lab = 01 and is the glory scattering angle. 27 In addition, in all the curves, the tall rounded maximum to the right of the y SR Lab position is the primary rainbow scattering angle y PR Lab that corresponds to the maximum projectile-target attractive scattering.…”

Electron nuclear dynamics of H+ + CO2 (000) → H+ + CO2 (v1v2v3) at ELab = 20.5–30 eV with coherent-states quantum reconstruction procedure

“…C P and C PP convey the explicit effect of the nuclear momenta on the electronic dynamics via electron translation factors (ETFs) 38 attached to the atomic basis functions. Neglect of ETFs scarcely affects accuracy at collision energies E Lab ≤ 100 eV 22,26,29,30,[39][40][41][42] . Thus, to accelerate calculations, ETFs are not included in the atomic basis set and therefore…”

Electron Nuclear Dynamics of H+ + C2H2 at ELab = 30, 200, and 450 eV

“…We successfully employed SLEND to simulate a vast array of high-energy proton-molecule reactions. For instance, in one research line, we simulated several reactions relevant in atmospheric chemistry and astrophysics: H + + N 2 , CO, NO, CO 2 , HF, CF 4 , and N 2 O (these reactions can happen between H + ’s from the solar wind and molecules in planetary atmospheres and interstellar media). In another research line, we successfully employed SLEND to simulate computationally tractable prototypes of PCT reactions: H + + (H 2 O) 1–6 − (a prototype of proton-induced water radiolysis), and H + + DNA/RNA bases ,, and H + + cytosine nucleotide (prototypes of proton-induced DNA damage).…”