Abstract
The gas phase reaction pathways of hydrosulfinyl, HSO, and mercapto, HS, have been studied computationally on the singlet potential energy surface. All species in the title reaction have been optimized using the MP2 method in connection with 6-311++G(3df,3pd) basis set. The single point energy calculations at the CCSD(T) level have been carried out on the optimized geometries of the MP2 computational level using aug-cc-pVTZ basis set. Five types of products, H2S+3SO, S2O+H2, H2O+3S2, trans-HSSOH and trans-HSOSH, are formed from HSO and HS reaction. trans-HSOSH adduct is directly generated from the reactants after passing two transition states. Other products have been obtained through changing the singlet reactant complex defined as CR. All products have enough stability in thermodynamic approach. trans-HSSOH and H2O+3S2 products with higher stability are defined as thermodynamic products. The kinetic investigations show that the trans-HSOSH adducts is obtained as the main product. Also, the rate constants show a non-Arrhenius behavior in the temperature range of 300–2500K.
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