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Theoretical Study of Isoprene Dissociative Photoionization
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
Author NameAffiliationE-mail
Qiao Ma Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;University of Science and Technology of China, Hefei 230026, China  
Ming-qiang Huang College of Chemistry and Environment, Minnan Normal University, Zhangzhou 363000, China  
Xian-yun Liu School of Mathematics and Physics, Changzhou University, Changzhou 213164, China  
Yan-bo Gai Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China  
Xiao-xiao Lin Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China  
Cheng-qiang Yang Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei 230026, China  
Liu-si Sheng School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China  
Xiao-bin Shan School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China  
Wei-jun Zhang Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei 230026, China wjzhang@aiofm.ac.cn 
Abstract:
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.
Key words:  Appearance energy  Dissociation channel  Transition state  CBS-QB3
FundProject:This work was supported by the National Natural Science Foundation of China (No.91544228,No.21307137,No.41575125,No.41375127,No.U1232209) and the Outstanding Youth Science Foundation of Fujian Province of China (No.2015J06009).
异戊二烯解离光电离理论研究
马乔,黄明强,刘宪云,盖艳波,林晓晓,阳成强,盛六四,单晓斌,张为俊
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DOI:10.1063/1674-0068/30/cjcp1606131
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