Catalytic effect of (H₂O) _n (n = 1-3) on the HO₂ + NH₂ → NH₃ + ³O₂ reaction under tropospheric conditions.

ABSTRACT: The effects of (H₂O) _n (n = 1-3) clusters on the HO₂ + NH₂ → NH₃ + ³O₂ reaction have been investigated by employing high-level quantum chemical calculations with M06-2X and CCSD(T) theoretical methods, and canonical variational transition (CVT) state theory with small curvature tunneling (SCT) correction. The calculated results show that two kinds of reaction, HO₂⋯(H₂O) _n (n = 1-3) + NH₂ and H₂N⋯(H₂O) _n (n = 1-3) + HO₂, are involved in the (H₂O) _n (n = 1-3) catalyzed HO₂ + NH₂ → NH₃ + ³O₂ reaction

SUBMITTER: Zhang T 

PROVIDER: S-EPMC9089316 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature