Pathways for the OH + Br2 → HOBr + Br and HOBr + Br → HBr + BrO Reactions

The Journal of Physical Chemistry. a
Hongyan WangHenry F Schaefer

Abstract

The OH radical reaction with Br2 and the subsequent reaction HOBr + Br are of exceptional importance to atmospheric chemistry and environmental chemistry. The entrance complex, transition state, and exit complex for both reactions have been determined using the coupled-cluster method with single, double, and perturbative triple excitations CCSD(T) with correlation consistent basis sets up to size cc-pV5Z and cc-pV5Z-PP. Coupled cluster effects with full triples (CCSDT) and full quadruples (CCSDTQ) are explicitly investigated. Scalar relativistic effects, spin-orbit coupling, and zero-point vibrational energy corrections are evaluated. The results from the all-electron basis sets are compared with those from the effective core potential (ECP) pseudopotential (PP) basis sets. The results are consistent. The OH + Br2 reaction is predicted to be exothermic 4.1 ± 0.5 kcal/mol, compared to experiment, 3.9 ± 0.2 kcal/mol. The entrance complex HO···BrBr is bound by 2.2 ± 0.2 kcal/mol. The transition state lies similarly well below the reactants OH + Br2. The exit complex HOBr···Br is bound by 2.7 ± 0.6 kcal/mol relative to separated HOBr + Br. The endothermicity of the reaction HOBr + Br → HBr + BrO is 9.6 ± 0.7 kcal/mol, compared with...Continue Reading

References

Dec 17, 2005·The Journal of Chemical Physics·Mihály Kállay, Jürgen Gauss
Jul 21, 2006·The Journal of Physical Chemistry. a·Mikhail G BryukovVadim D Knyazev
May 13, 2015·The Journal of Physical Chemistry. a·Hongyan WangHenry F Schaefer

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