Time dependent quantum dynamics study of the Ne + H2+(v=0-4)-->NeH+ + H proton transfer reaction.
The Ne + H2+-->NeH+ + H proton transfer reaction was studied using the time dependent real wave packet quantum dynamics method at the helicity decoupling level, considering the H2+ molecular ion in the (v=0-4, j=0) vibrorotational states and a wide collision energy interval. The calculated reaction probabilities and reaction cross sections were in a rather good agreement with reanalyzed previous exact quantum dynamics results, where a much smaller collision energy interval was considered. Also, a quite good agreement with experimental data was found. These results suggested the adequacy of the approach used here to describe this and related systems.
Mayneris
Jordi
J
Departament de Química Física i IQTC, Universitat de Barcelona, C/Martí i Franquès I, 08028 Barcelona, Spain.
Sierra
José Daniel
JD
González
Miguel
M