Abstract
A CCSD(T)//B3LYP method was employed to research the influence of monomolecular and bimolecular water molecules on the IO + CH2O reaction. H-abstraction and addition/elimination mechanisms have been located, and the H-abstraction mechanism occupied the whole reaction without water. The introduction of water complicates the reaction, but the final product remains unchanged. Water molecules influence each reaction pathway in six different pathways with monomolecular water and two different pathways with bimolecular water, respectively. The present calculations manifested that water has a positive influence on the IO + CH2O reaction with monomolecular water molecule, and plays negative catalytic influence on the IO + CH2O reaction with bimolecular water molecule. The effective rate constants are much lower than the IO + CH2O reaction without water.
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