The influence of monomolecular water and bimolecular water on BrO + CH2O reaction

Abstract

The catalytic influence of water molecules on BrO + CH2O reaction was discussed through the investigation of mechanism and kinetics. The potential energy surfaces and dynamic properties of the BrO + CH2O reaction were investigated at the CCSD(T)/aug-cc-pVTZ//B3LYP/cc-pVTZ level. The reaction generates four different products, respectively, through four pathways without water and nine pathways with water. The results have shown that the generation of HCO + HOBr occupied the entire reaction without water. The rate constants were obtained by employing the KisThelP program based on the Transition State Theory with Wigner tunneling correction. This rate constants of the naked reaction are lower than that in the presence of monomolecular water and are higher than that in the presence of bimolecular water. The current calculations indicated that monomolecular water could accelerate the BrO + CH2O reaction, while bimolecular water could not accelerate the BrO + CH2O reaction. The effective rate constants (in the presence of monomolecular water and bimolecular water) are much lower than that of the naked reaction.