A new interpretation of the experimental data for the OH+SO collision considering the recrossing reaction

Juan De Dios Garrido, Samah Ellakkis, Maikel Y. Ballester
2020 Figshare  
Complexes formed in reactive collisions highlight the nature of intramolecular interactions. The present work reports a detailed quasi-classical trajectory study of the reaction OH(vi′,ji′=1)+SO(vi″=0,ji″=0)→HOSO→OH(vf′,jf′)+SO(vf″,jf″) considering the vibrational quantum numbers in the interval 0≤vi′≤5 and several initial relative translational energies in the range 0.2≤Etr/kcalmol−1≤10.0. In the study, a global DMBE PES for the ground electronic state of the HSO2 system was used. Here,
more » ... used. Here, specific initial-state reactive cross sections and specific initial-state thermal rate coefficients for the recrossing reaction OH+SO are reported for the first time. Similar properties for the formation of the H+SO2 products are also presented. The interaction between these allowed reaction channels is studied in detail. A comparison with the experimental data previously reported for the formation of H+SO2 is shown and a new theoretical interpretation of these results, considering the recrossing reaction, is raised.
doi:10.6084/m9.figshare.12130104.v1 fatcat:jjqmzsm5jnbkhbrn24t7yj6fl4