| 甲基丁烯醇的光电离实验与理论研究 |
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| 引用本文： | 孙月,赵玉杰,方文正,孙金大,单晓斌,刘付轶,盛六四,王振亚.甲基丁烯醇的光电离实验与理论研究[J].中国科学院研究生院学报,2011,28(2). |
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| 作者姓名： | 孙月 赵玉杰 方文正 孙金大 单晓斌 刘付轶 盛六四 王振亚 |
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| 作者单位： | 1. 中国科学技术大学国家同步辐射实验室,核科学技术学院,合肥230029
2. 中国科学技术大学国家同步辐射实验室,核科学技术学院,合肥230029;中国科学院安徽光学精密机械研究所环境光谱学实验室,合肥230031 |
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| 基金项目： | Supported by the National Natural Science Foundation of China(10675112); 973 fund of Chinese Ministry of Science and Technology(2010CB934504); the Knowledge Innovation Foundation of the Chinese Academy of Sciences(KJCX2-YW-N24) |
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| 摘 要： | 利用同步辐射光电离质谱的方法研究了甲基丁烯醇(C5H10O)在9.0～15.5eV的真空紫外光电离和光解离过程.通过测量光电离效率曲线,得到了C5H10O的电离能和主要碎片离子的出现势.通过对实验和计算结果的比较,分析了母体离子可能的光电离解离机理.母体离子的解离通道可以分为2类:由C5H10O+直接发生键断裂的解离和经由过渡态的解离.确定了C4H 5+和C3H 5+离子的过渡态和中间体,其反应势垒与实验解离能是符合的.
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| 关 键 词： | 甲基丁烯醇 光电离和光解离 同步辐射 G3B3计算 |
Dissociative photoionization of methylbutenol: experimental and computational investigations |
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| SUN Yue,ZHAO Yu-Jie,FANG Wen-Zheng,SUN Jin-Da,SHAN Xiao-Bin,LIU Fu-Yi,SHENG Liu-Si,WANG Zhen-Ya.Dissociative photoionization of methylbutenol: experimental and computational investigations[J].Journal of the Graduate School of the Chinese Academy of Sciences,2011,28(2). |
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| Authors: | SUN Yue ZHAO Yu-Jie FANG Wen-Zheng SUN Jin-Da SHAN Xiao-Bin LIU Fu-Yi SHENG Liu-Si WANG Zhen-Ya |
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| Institution: | SUN Yue1,ZHAO Yu-Jie1,FANG Wen-Zheng1,SUN Jin-Da1,SHAN Xiao-Bin1,LIU Fu-Yi1,SHENG Liu-Si1,WANG Zhen-Ya1,2(1 National Synchrotron Radiation Laboratory,School of Nuclear Science and Technology,University of Science and Technology of China,Hefei 230029,China,2 Laboratory of Environmental Spectroscopy,Anhui Institute of Opticsand Fine Mechanics,Chinese Academy of Sciences,Hefei 230031,China) |
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| Abstract: | Vacuum ultraviolet (VUV) dissociative photoionization of methylbutenol ( C5H10O) in 9.0~15.5 eV was investigated with photoionization mass spectrometry using synchrotron radiation (SR). The ionization energy of C5H10O and the appearance energies for the main fragment ions were determined with photoionization efficiency curves. The photodissociation mechanisms of methylbutenol were discussed based on comparison of our experimental results with those predicted by the quantum-chemical calculations. The dissociation channels may be divided into two types: the direct bond cleavage in C5H10O+ and the reactions involving transition states. Transition states and intermediates for C4H5+ and C3H5+ were determined, and the reaction barriers were in agreement with the experimental dissociation energies. |
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| Keywords: | methylbutenol photoionization and photodissociation synchrotron radiation G3B3 calculation |
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