Exact quantum dynamics study of the O(+)+H2(v=0,j=0)-->OH(+)+H ion-molecule reaction and comparison with quasiclassical trajectory calculations

The Journal of Chemical Physics
Rodrigo MartínezMiguel González

Abstract

The close-coupling hyperspherical (CCH) exact quantum method was used to study the title barrierless reaction up to a collision energy (E(T)) of 0.75 eV, and the results compared with quasiclassical trajectory (QCT) calculations to determine the importance of quantum effects. The CCH integral cross section decreased with E(T) and, although the QCT results were in general quite similar to the CCH ones, they presented a significant deviation from the CCH data within the 0.2-0.6 eV collision energy range, where the QCT method did not correctly describe the reaction probability. A very good accord between both methods was obtained for the OH(+) vibrational distribution, where no inversion of population was found. For the OH(+) rotational distributions, the agreement between the CCH and QCT results was not as good as in the vibrational case, but it was satisfactory in many conditions. The kk(') angular distribution showed a preferential forward character, and the CCH method produced higher forward peaks than the QCT one. All the results were interpreted considering the potential energy surface and plots of a representative sampling of reactive trajectories.

Citations

Apr 17, 2008·The Journal of Chemical Physics·Jordi MaynerisMiguel González
Nov 10, 2006·The Journal of Chemical Physics·Rodrigo MartínezMiguel González
May 17, 2014·The Journal of Chemical Physics·M A GannouniM Hochlaf
Dec 14, 2017·Physical Chemistry Chemical Physics : PCCP·Wentao LiZhigang Sun
Jul 21, 2020·The Journal of Physical Chemistry. a·Niyazi BulutFrançois Lique
Mar 31, 2015·The Journal of Physical Chemistry. a·N BulutL Bañares

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