Atmospheric reactivity of CH2ICl with OH radicals: high-level OVOS CCSD(T) calculations for the X-abstraction pathways (X = H, Cl, or I).

Abstract

Reactants, weak molecular complexes, transition states, and products for the H-, Cl-, and I-abstraction channels in the reaction of OH radicals with chloroiodomethane CH(2)ICl as well as the energy profiles at 0 K have been determined using high-level all-electron ab initio methods. The results showed that all-electron DK-CCSD(T)/ANO-RCC approach performed… (More)
DOI: 10.1021/jp312447x

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