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    Jie Qin, Jia Li, Jun Li. Quasi-Classical Trajectory Investigation of H+SO$ _{2} \rightarrow $OH+SO Reaction on Full-Dimensional Accurate Potential Energy Surface[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 649-658. DOI: 10.1063/1674-0068/cjcp2107112
    Citation: Jie Qin, Jia Li, Jun Li. Quasi-Classical Trajectory Investigation of H+SO$ _{2} \rightarrow $OH+SO Reaction on Full-Dimensional Accurate Potential Energy Surface[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 649-658. DOI: 10.1063/1674-0068/cjcp2107112

    Quasi-Classical Trajectory Investigation of H+SO _2 \rightarrow OH+SO Reaction on Full-Dimensional Accurate Potential Energy Surface

    • The reaction H+SO _2 \rightarrow 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 \leq T \leq 2200 K were well reproduced. For the reactant SO _2 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.
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