| 异戊二烯解离光电离理论研究 |
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| 引用本文： | 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.异戊二烯解离光电离理论研究[J].化学物理学报,2017,30(1):43-49. |
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| 作者姓名： | 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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| 作者单位： | 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;中国科学技术大学, 合肥 230026,闽南师范大学化学与环境学院, 漳州 363000,常州大学数理学院, 常州 213164,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,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,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;中国科学技术大学环境科学与光电技术学院, 合肥 230026,中国科学技术大学核科学技术学院, 合肥 230026,中国科学技术大学核科学技术学院, 合肥 230026,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;中国科学技术大学环境科学与光电技术学院, 合肥 230026 |
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| 基金项目： | 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). |
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| 摘 要： | 利用CBS-QB3理论计算方法研究了异戊二烯的可能解离通道.获得了主要碎片离子C5H7+,C5H5+,C4H5+,C3H6+,C3H5+,C3H4+,C3H3+的C2H3+的结构以及这些解离通道的解离能，并给出了相应的过渡态和中间体的结构和位垒.得到的异戊二烯电离势及主要碎片离子的出现势均与实验值符合的较好.最后，通过理论和实验结果的对比讨论了各通道的解离机理.
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| 关 键 词： | 出现势 解离通道 过渡态 CBS-QB3 |
| 收稿时间： | 2016/6/27 0:00:00 |
| 修稿时间： | 2016/8/6 0:00:00 |
Theoretical Study of Isoprene Dissociative Photoionization |
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| Qiao M,Ming-qiang Huang,Xian-yun Liu,Yan-bo Gai,Xiao-xiao Lin,Cheng-qiang Yang,Liu-si Sheng,Xiao-bin Shan and Wei-jun Zhang.Theoretical Study of Isoprene Dissociative Photoionization[J].Chinese Journal of Chemical Physics,2017,30(1):43-49. |
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| Authors: | Qiao M Ming-qiang Huang Xian-yun Liu Yan-bo Gai Xiao-xiao Lin Cheng-qiang Yang Liu-si Sheng Xiao-bin Shan and Wei-jun Zhang |
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| Institution: | 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,College of Chemistry and Environment, Minnan Normal University, Zhangzhou 363000, China,School of Mathematics and Physics, Changzhou University, Changzhou 213164, China,Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China,Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China,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,School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China,School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China and 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 |
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| 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. |
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| Keywords: | Appearance energy Dissociation channel Transition state CBS-QB3 |
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