چكيده فارسي :
An understanding of the oxidation of sulfur containing species such as H2S, is
important to describing both the oxidation of sulfur-containing fuels and the behavior
of sulfur pollutants in the atmosphere.
The kinetics and mechanism of the reaction of hydrogen sulfide (H2S(1A1)) with
hydroperoxyl radical (HO2(2Aʺ)) on the lowest doublet potential energy surface have
been theoretically studied. The potential energy surface for each possible pathway
has been investigated by employing CBS, DFT, and CCSD(T) methods. Three
different pathways are suggested to be possible for the title reaction. The most
probable channel consists of one hydrogen-bonded complex (vdw1) and two
energized intermediates.
Multichannel RRKM-SSA method1 and direct dynamics canonical variational
transition-state theory (CVT)2 calculations have been carried out to compute the
temperature dependence of the individual rate constants for different channels and
also the overall rate constant for the consumption of the reactants. We have shown
that the major products of the title reaction are H2O2 and SH while at high
temperatures, formation of other products such as H2O, HOS, HSOH and OH also
become important.
