Abstract
In this article, the reactions of OHwith HOBr in the absence and presence of water are investigated using the CCSD(T) and B3LYP theoretical methods at the aug-cc-pVTZ basis set. The goal of the present investigation is to determine how the single water molecule can affect the reaction mechanisms and kinetics of OH•+HOBr and estimate the importance of water effects on the OH•+HOBr reaction. The calculated results show that there are two reaction channels and the corre- sponding pre-complexes for the reaction of OH•+HOBr. The barriers of the reaction OH•+HOBr are 1.13 kcalmol
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