Catalytic effect of (H2O) n (n = 1-3) clusters on the HO2 + SO2 → HOSO + 3O2 reaction under tropospheric conditions.
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ABSTRACT: The HO2 + SO2 → HOSO + 3O2 reaction, both without a catalyst and with (H2O) n (n = 1-3) as a catalyst, has been investigated using CCSD(T)/CBS//M06-2X/aug-cc-pVTZ methods, and canonical variational transition state theory with small curvature tunneling (CVT/SCT). The calculated results show that H2O exerts the strongest catalytic role in the hydrogen atom transfer processes of HO2 + SO2 → HOSO + 3O2 as compared with (H2O)2 and (H2O)3. In the atmosphere at 0 km altitude within the temperature range of 280.0-320.0 K, the reaction with H2O is dominant, compared with the reaction without a catalyst, with an
SUBMITTER: Wang R
PROVIDER: S-EPMC9064368 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
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