Quasi-classical trajectory investigation of H + SO2 → OH + SO reaction on full-dimensional accurate potential energy surface

Abstract

The reaction H+SO2→OH+SO is important in the combustion and atmospheric chemistry, as well as the interstellar medium. It also represents a typical complex-forming reaction with deep complexes, serving as an ideal candidate for testing various kinetics theories and providing interesting reaction dynamical phenomena. In this work, we reported a quasi-classical trajectory study of this reaction on our previously developed accurate full-dimensional potential energy surface. The experimental thermal rate coefficients over the temperature range 1400 K≤T≤2200 K were well reproduced. For the reactant SO2 being sampled at the ground ro-vibrational state, the calculated integral cross sections increased slightly along the collision energy ranging from 31.0 kcal/mol to 40.0 kcal/mol, and then became essentially flat at the collision energy within 40.0−55.0 kcal/mol. The product angular distributions are almost symmetric with nearly identical backward-forward double peak structure. The products OH and SO vibrational state distributions were also analyzed.