| 环戊酮光电离解离的实验和理论研究 |
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| 引用本文： | 李照辉,余业鹏,林烜,陈军,张航,李淹博,王欢欢,孟庆慧,孙瑞瑞,单晓斌,刘付轶,盛六四.环戊酮光电离解离的实验和理论研究[J].化学物理学报,2018,31(5):619-625. |
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| 作者姓名： | 李照辉 余业鹏 林烜 陈军 张航 李淹博 王欢欢 孟庆慧 孙瑞瑞 单晓斌 刘付轶 盛六四 |
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| 作者单位： | 中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029,中国科学技术大学国家同步辐射实验室，合肥 230029 |
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| 摘 要： | 本文介绍了真空紫外光电离质谱结合理论计算研究环戊酮单分子的光电离解离过程. 在9.0∽15.5 eV能量范围内，测量了环戊酮离子及其碎片离子的光电离效率曲线. 通过光电离效率曲线，将环戊酮分子的电离能确定为9.23±0.03 eV，并确认碎片离子为：C5H7O+，C4H5O+，C4H8+，C3H3O+，C4H6+，C2H4O+，C3H6+，C3H5+，C3H4+，C3H3+，C2H5+， C2H4+. 利用量子化学计算方法，在ωB97X-D/6-31+G(d,p)理论水平基础上，提出了C5H8O+的解离机制. 通过对环戊酮解离路径的分析，发现开环和氢迁移过程为环戊酮离子解离的主要路径.
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| 关 键 词： | 环戊酮，同步辐射，光电离解离，从头算 |
| 收稿时间： | 2018/4/28 0:00:00 |
Experimental and Theoretical Study on Dissociative Photoionization of Cyclopentanone |
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| Zhao-hui Li,Ye-peng Yu,Xuan Lin,Jun Chen,Hang Zhang,Yan-bo Li,Huan-huan Wang,Qing-hui Meng,Rui-rui Sun,Xiao-bin Shan,Fu-yi Liu and Liu-si Sheng.Experimental and Theoretical Study on Dissociative Photoionization of Cyclopentanone[J].Chinese Journal of Chemical Physics,2018,31(5):619-625. |
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| Authors: | Zhao-hui Li Ye-peng Yu Xuan Lin Jun Chen Hang Zhang Yan-bo Li Huan-huan Wang Qing-hui Meng Rui-rui Sun Xiao-bin Shan Fu-yi Liu and Liu-si Sheng |
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| Institution: | National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China and National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China |
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| Abstract: | |
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| Keywords: | Cyclopentanone Synchrotron radiation Photoionization and dissociation ab initio calculations |
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