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

Rodrigo Martínez; Josep M Lucas; Xavier Giménez; Antonio Aguilar; Miguel González

doi:10.1063/1.2179429

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

J Chem Phys. 2006 Apr 14;124(14):144301. doi: 10.1063/1.2179429.

Authors

Rodrigo Martínez¹, Josep M Lucas, Xavier Giménez, Antonio Aguilar, Miguel González

Affiliation

¹ Departamento de Química, Universidad de La Rioja, C/Madre de Dios 51, 26006 Logroño, Spain.

PMID: 16626190
DOI: 10.1063/1.2179429

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.