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
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

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

doi: 10.1063/1674-0068/27/04/373-379
  • Received Date: 2014-03-08
  • 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.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(2948) PDF downloads(2162) Cited by()

Proportional views
Related

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

doi: 10.1063/1674-0068/27/04/373-379

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.

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
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

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return