Abstract
In the present investigation, we have studied the possibility of the formation of SO2 from the oxidation of HOSO by NH2 employing CCSD(T)/ aug-cc-pVQZ//MP2/aug-cc-pV(+d)TZ level of theory. The results indicate that the formation of SO2 from HOSO + NH2 reaction is a barrierless process with an effective barrier of ~−37.72 kcal mol−1, which proceeds through a stable intermediate sulfuramidous acid (H3NO2S). The calculated rate constants for HOSO + NH2 reaction shows an anti Arrhenius behavior within the temperature range of 213–400 K and at 298 K, it was found to be ~1.39 × 10−11 cm3 molecule−1 sec−1. We have also studied the pressure dependency of HOSO + NH2 reaction, which suggests that the rate constant values are not sensitive towards the pressure change.
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