A study of the reactions CH₄ + OH ↦ CH₃ + H₂O and C₂H₆ + OH ↦ C₂H₅ + H₂O by ab initio and DFT calculations

The reaction and activation energies of the hydroxyl radical abstraction reaction with methane an ethane have been investigated by correlated ab initio and DFT methods. The DFT reaction energies are in good agreement with experimental values, but the activation energies may be in severe error.