Atmospheric reactivity of CH3I and CH2I2 with OH radicals: A comparative study of the H- versus I-abstraction

摘要: Abstract Reactants, weak molecular complexes, transition states, and products for the H- I-abstraction channels in reactions OH + CH 3 I 2 as well energy profiles at 0 298 K have been determined using high-level all-electron ab initio methods. The results showed that DK-CCSD(T)/ANO-RCC approach performed very predicting reactivity of iodine. I-abstraction, contrast to H-abstractions, had position states below products. H-abstractions were strongly exothermic (−80 −90 kJ mol −1 ), while I-abstractions modestly endothermic (20–40 kJ mol ). Based on our calculations with ANO-RCC-L(I) basis set, we recommend following values heats formation (in kJ mol ): 218.6 (CH I), 106.0 298.3 (CHI