Global Potential Energy Surface for the H+CH₄→H₂+CH₃ Reaction usingNeural Networks (cited: 12)

A global potential energy surface (PES) for the H+CH₄→H₂+CH₃ reaction has been con-structed using the neural networks method based on 47783 high level ab initio geometry points. Extensive quasi-classical trajectories and quantum scattering calculations were car-ried out to check the convergence of the PES. This PES, fully converged with respect to the tting procedure and the number of ab initio points, has a very small fitting error, and is much faster on evaluation than the modified Shepard interpolating PES, representing the best available PES for this benchmark polyatomic system.