Ab initio investigation on the IOOBr isomers and reaction pathways of the IO+BrO reaction

Abstract

Various minimum energy geometries, transition state geometries and possible reaction pathways have been investigated at the ab initio level of theories for the atmospheric important reaction between IO and BrO radicals. We employed SDB (Stuttgert-Dresden-Bonn)-cc-pVTZ basis sets for bromine and iodine and cc-pVTZ basis set for oxygen augmented with a set of diffuse functions (s,p) for each atom. The geometries and energetics have been studied at the MP2 and QCISD(T)//MP2 levels of theory, respectively. Possible reaction pathways for different product channels have been discussed on the basis of structural information and energetics along with results of the IRC calculations.