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Theoretical Study of Isoprene Dissociative Photoionization
Qiao Ma1,2, Ming-qiang Huang3, Xian-yun Liu4, Yan-bo Gai1, Xiao-xiao Lin1, Cheng-qiang Yang1,5, Liu-si Sheng6, Xiao-bin Shan6, Wei-jun Zhang1,5
1.Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;2.University of Science and Technology of China, Hefei 230026, China;3.College of Chemistry and Environment, Minnan Normal University, Zhangzhou 363000, China;4.School of Mathematics and Physics, Changzhou University, Changzhou 213164, China;5.School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei 230026, China;6.School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China
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).
附件
异戊二烯解离光电离理论研究
马乔1,2, 黄明强3, 刘宪云4, 盖艳波1, 林晓晓1, 阳成强1,5, 盛六四6, 单晓斌6, 张为俊1,5
1.中国科学院安徽光学精密机械研究所, 大气物理化学研究室, 合肥 230031;2.中国科学技术大学, 合肥 230026;3.闽南师范大学化学与环境学院, 漳州 363000;4.常州大学数理学院, 常州 213164;5.中国科学技术大学环境科学与光电技术学院, 合肥 230026;6.中国科学技术大学核科学技术学院, 合肥 230026
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DOI:10.1063/1674-0068/30/cjcp1606131
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