title: The Symmetric Exchange Reaction OH + H2O → H2O + OH: Convergent Quantum Mechanical Predictions.
abstract: The symmetric hydrogen exchange reaction OH + H2O → H2O + OH has been studied using the "gold standard" CCSD(T) method with the correlation-consistent basis sets up to aug-cc-pV5Z. The CCSDT and CCSDT(Q) methods were used for the final energic predictions. Two entrance complexes and two transition states on the H3O2potential surface were located. The vibrational frequencies and the zero-point vibrational energies of these stationary points for the reaction are reported. The entrance complex H2O···HO is predicted to lie 3.7 kcal mol-1below the separated reactants, whereas the second complex HOH···OH lies only 2.1 kcal mol-1below the separated reactants. The classical barrier height for the title reaction is predicted to be 8.4 kcal mol-1, and the transition state between the two complexes is only slightly higher than the second complex. We estimate a reliability of ±0.2 kcal mol-1for these predictions. The capabilities of different density functional theory methods is also tested for this reaction.
authors.affiliation: School of Water Resources and Environment, Hebei GEO University , Shijiazhuang 050031, China.|Hebei Key Laboratory of Sustained Utilization and Development of Water Resources , Shijiazhuang, Hebei Province 050031, China.|Center for Computational Quantum Chemistry, University of Georgia , Athens, Georgia 30602, United States.
authors.forename: Aifang
authors.initials: A
authors.lastname: Gao
authors.affiliation: MOE Key Laboratory of Theoretical Chemistry of the Environment, Center for Computational Quantum Chemistry, South China Normal University , Guangzhou 510006, China.
authors.forename: Guoliang
authors.initials: G
authors.lastname: Li
authors.affiliation: MOE Key Laboratory of Theoretical Chemistry of the Environment, Center for Computational Quantum Chemistry, South China Normal University , Guangzhou 510006, China.
authors.forename: Bin
authors.initials: B
authors.lastname: Peng
authors.affiliation: Center for Computational Quantum Chemistry, University of Georgia , Athens, Georgia 30602, United States.
authors.forename: Yaoming
authors.initials: Y
authors.lastname: Xie
authors.affiliation: Center for Computational Quantum Chemistry, University of Georgia , Athens, Georgia 30602, United States.
authors.forename: Henry F
authors.identifier: http://orcid.org/0000-0003-0252-2083
authors.initials: HF
authors.lastname: Schaefer