Atmospheric reaction of methyl mercaptan with hydroxyl radical as an acid rain primary agent.

ABSTRACT: For the CH₃SH + OH atmospheric reaction, we study the mechanism, potential energy surface, thermodynamic parameters of all stationary points, and rate of generation of the main product channels at high, low, and intermediate pressures. In this study, the UMP2, UM062X, UB3LYP, and CCSD(T) methods by Dunning and Pople basis sets are used and the results are compared with the experimental data. It is theoretically predicted that the reaction has fourteen possible pathways with eight different products in the gas phase. The thermodynamic results show that OH radical extracts predominantly the hydrogen of the SH functional group compared to the hydrogen of the CH₃ group of CH₃SH. Also, the rate constant calculations indicate that the extraction of the hydrogen a

SUBMITTER: Douroudgari H 

PROVIDER: S-EPMC7583294 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature