Qiao Ma, Ming-qiang Huang, Xian-yun Liu, Yan-bo Gai, Xiao-xiao Lin, Cheng-qiang Yang, Liu-si Sheng, Xiao-bin Shan, Wei-jun Zhang. Theoretical Study of Isoprene Dissociative Photoionization[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 43-49. doi: 10.1063/1674-0068/30/cjcp1606131
Citation: Qiao Ma, Ming-qiang Huang, Xian-yun Liu, Yan-bo Gai, Xiao-xiao Lin, Cheng-qiang Yang, Liu-si Sheng, Xiao-bin Shan, Wei-jun Zhang. Theoretical Study of Isoprene Dissociative Photoionization[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 43-49. doi: 10.1063/1674-0068/30/cjcp1606131

Theoretical Study of Isoprene Dissociative Photoionization

doi: 10.1063/1674-0068/30/cjcp1606131
  • Received Date: 2016-06-27
  • Rev Recd Date: 2016-08-06
  • Theoretical calculations have been carried out to investigate the possible dissociation channels of isoprene. We focus on the major fragment ions of C5H7+,C5H5+,C4H5+,C3H6+,C3H5+,C3H4+,C3H3+ and C2H3+, which were observed experimentally from the isoprene dissociative photoionization. The energy calculations were performed with the CBS-QB3 model. All the geometries and energies of the fragments, intermediates and transition states involved in the dissociations channels were determined. Finally, the mechanisms of the dissociation pathways were discussed on the comparison of theoretical and experimental results.

     

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