Global Potential Energy Surface for the H+CH4→H2+CH3 Reaction usingNeural Networks (cited: 12)
- Received Date: 2014-03-08
Abstract: 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.
|Citation:||Xin Xu, Jun Chen, Dong H. Zhang. Global Potential Energy Surface for the H+CH4→H2+CH3 Reaction usingNeural Networks (cited: 12)[J]. Chinese Journal of Chemical Physics , 2014, 27(4): 373-379. doi: 10.1063/1674-0068/27/04/373-379|