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  • Title: Theoretical studies on reactions of the stabilized H2COO with HO2 and the HO2···H2O complex.
    Author: Long B, Tan XF, Long ZW, Wang YB, Ren DS, Zhang WJ.
    Journal: J Phys Chem A; 2011 Jun 23; 115(24):6559-67. PubMed ID: 21598911.
    Abstract:
    The reactions of H(2)COO with HO(2) and the HO(2)···H(2)O complex are studied by employing the high-level quantum chemical calculations with B3LYP and CCSD(T) theoretical methods, the conventional transition-state theory (CTST), and the Rice-Ramsperger-Kassel-Marcus (RRKM) with Eckart tunneling correction. The calculated results show that the proton transfer plus the addition reaction channel (TS1A) is preferable for the reaction of H(2)COO with HO(2) because the barriers are -10.8 and 1.6 kcal/mol relative to the free reactants and the prereactive complex, respectively, at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(d,p) level of theory. Furthermore, the rate constant via TS1A (2.23 × 10(-10) cm(3) molecule(-1) s(-1)) combined with the concentrations of the species in the atmosphere demonstrates that the HO(2) radical would be the dominant sink of H(2)COO in some areas, where the concentration of water is less than 10(17) molecules cm(-3). In addition, although the single water molecule would lower the activated barrier of TS1A from 1.0 to 0.1 kcal/mol with respect to the respective complexes, the rate constant is lower than that of the reaction of HO(2) with H(2)COO.
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