Reactions with Criegee intermediates are the dominant gas-phase sink for formyl fluoride in the atmosphere.

ABSTRACT: Atmospheric oxidation processes are of central importance in atmospheric climate models. It is often considered that volatile organic molecules are mainly removed by hydroxyl radical; however, the kinetics of some reactions of hydroxyl radical with volatile organic molecules are slow. Here we report rate constants for rapid reactions of formyl fluoride with Criegee intermediates. These rate constants are calculated by dual-level multistructural canonical variational transition state theory with small-curvature tunneling (DL-MS-CVT/SCT). The treatment contains beyond-CCSD(T) electronic structure calculations for transition state theory, and it employs validated density functional input for multistructural canonical variational transition state theory with small-curvature tunneling and for v

SUBMITTER: Xia Y 

PROVIDER: S-EPMC11489503 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature