Hydrogen abstraction in X + CH4

The abstraction reactions, X• + RH' <-> XH + R•, where X = H, F or Cl, are important in many contexts, including combustion. In collaboration with Professor Zhang, PES and quantum scattering calculations of the reaction cross sections and their dependence on the initial state of the reactants are being evaluated. To facilitate high dimensional quantum scattering calculations of this reaction, new algorithms for evaluating the PES in an eight-dimensional subspace of the molecular coordinates has been developed.