Coherent-states dynamics of the H++C2H2 reaction at ELab=30eV: A complete electron nuclear dynamics investigation

Coherent-states dynamics of the H++HF reaction at ELab=30eV: A complete electron nuclear dynamics investigation

“…Encouraged by those early results, we continued applying the END theory to more complex systems experimentally studied by the Toennies group but now in the context of our generalized coherent-states dynamics (CSD) (see next section for details). For example, we have recently completed an exhaustive study [27] on the proton-acetylene collision: H + + CH"CH at E Lab = 30 eV [28] that involved the simulation of 6800 trajectories from 68 independent HC"CH target orientations, rendered a complete description of all the reactive processes in that system (e.g. H 2 formation and charge-transfer reactions), and provided calculated cross sections in good agreement with experimental results (see also Ref.…”

“…H-C"C-H [27], whose higher symmetry at times helped reducing the number of target orientations). The [90°, b] ''orthogonal'' collisions can certainly capture the main features of the H + + HF reactions because they are the most probable collisions [Prob(a, b) / sin a that is maximal with a = 90°] as proven in a previous H + + H-C"C-H study [27] and corroborated in the present one. The END-CSD/pVDZ simulations were run for a total time of 1000 a.u.…”

“…Finally, unlike other previously investigated molecular targets (e.g. H 2 [23,24], H-C"C-H [27], and CO 2 [30]), the HF molecule has no inversion center and therefore presents an electronic density with some degree of asymmetry between the H and the F termini; this lack of symmetry has an effect on the interacting forces between the HF target and the incoming/outgoing projectile that finally manifests in a more varied dynamics and in more complex patterns in the scattering angle functions. It should be finally emphasized that the mentioned directdynamics nature of END-CSD happens to be crucial in this investigation because there is no pre-calculated potential energy surface for the H + + HF system to undertake such a study with more traditional, non-direct methods.…”

“…Those initial conditions generate a total of five independent target orientations and 400 CS trajectories, which make the present END-CSD/pVDZ study be the most exhaustive hitherto conducted with a C 1v target (most previous studies were conducted with D 1v targets, e.g. H-C"C-H [27], whose higher symmetry at times helped reducing the number of target orientations). The [90°, b] ''orthogonal'' collisions can certainly capture the main features of the H + + HF reactions because they are the most probable collisions [Prob(a, b) / sin a that is maximal with a = 90°] as proven in a previous H + + H-C"C-H study [27] and corroborated in the present one.…”

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

“…For instance, by being direct, END does not require predetermined potential energy surfaces to run; and by being nonadiabatic, END can describe both the noncharge-transfer and charge-transfer processes in the previous experiments. In fact, previous END simulations of proton-molecule reactions (e.g., H ϩ ϩ H 2 [14], H ϩ ϩ CH 4 [15], H ϩ ϩ C 2 H 2 [16,17] [19], etc.) have provided good descriptions of those systems and predicted several properties that agreed well with the available experimental data.…”