A new interpretation of the experimental data for the OH+SO collision considering the recrossing reaction. (1st September 2020)

• Record Type: Journal Article
• Authors: Garrido, Juan de Dios; Ellakkis, Samah; Ballester, Maikel Y.
• Is Part Of: Molecular physics. Volume 118:Number 17(2020)
• Publication Date: 2020-09-01
• Subjects: Recrossing effects -- quasi-classical trajectories -- diatom-diatom collision -- cross sections -- rate constants; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2020.1751321
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: 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 ( v i ′, j i ′ = 1 ) + SO ( v i ″ = 0, j i ″ = 0 ) → HOSO → OH ( v f ′, j f ′ ) + SO ( v f ″, j f ″ ) considering the vibrational quantum numbers in the interval 0 ≤ v i ′ ≤ 5 and several initial relative translational energies in the range 0.2 ≤ E t r / kcalmo l − 1 ≤ 10.0 . In the study, a global DMBE PES for the ground electronic state of the HS O 2 system was 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 + S O 2 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 + S O 2 is shown and a new theoretical interpretation of these results, considering the recrossing reaction, is raised. GRAPHICAL ABSTRACT: