Theoretical Studies on the Single Water Molecule Effects on the Reaction of HOBr with OH·

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