| 丝氨酸异构体的电子-分子形状共振态及其解离动力学理论研究 |
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| 引用本文： | 王永峰,田善喜. 丝氨酸异构体的电子-分子形状共振态及其解离动力学理论研究[J]. 化学物理学报, 2017, 30(2): 173-185 |
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| 作者姓名： | 王永峰 田善喜 |
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| 作者单位： | 中国科学院核能安全技术研究所, 中国科学院中子输运理论与辐射安全重点实验室, 合肥 230031,中国科学技术大学化学物理系, 合肥微尺度物质科学国家实验室(筹), 合肥 230026 |
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| 基金项目： | This work is supported by the National Natu-ral Science Foundation of China (No.21303212 and No.21573209), the Ministry of Science and Technology of China (No.2013CB834602) |
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| 摘 要： |
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| 收稿时间： | 2016-12-19 |
| 修稿时间： | 2017-02-13 |
Low-Energy Electron Attachment to Serine Conformers: Shape Resonances and Dissociation Dynamics |
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| Yongfeng Wang and Shan Xi Tian. Low-Energy Electron Attachment to Serine Conformers: Shape Resonances and Dissociation Dynamics[J]. Chinese Journal of Chemical Physics, 2017, 30(2): 173-185 |
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| Authors: | Yongfeng Wang and Shan Xi Tian |
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| Affiliation: | Key Laboratory of Neutronics and Radiation Safety, Institute of Nuclear Energy Safety Technology, Chinese Academy of Sciences, Hefei 230031, China and Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China |
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| Abstract: | Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine (serine 1, serine 2, serine 3, and serine 4) in gas phase are investigated using the quantum scattering method with the non-empirical model potentials in single-center expansion. In the attachment energy range of 0-10 eV, three shape resonances for serine 1, serine 2, and serine 4 and four shape resonances for serine 3 are predicted. The one-dimensional potential energy curves of the temporary negative ions of electron-serine are calculated to explore the correlations between the shape resonance and the bond cleavage. The bond-cleavage selectivity of the different resonant states for a certain conformer is demonstrated, and the recent experimental results about the dissociative electron attachment to serine are interpreted on the basis of present calculations. |
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| Keywords: | Serine Conformational effect Shape resonance Dissociative electron attach-ment |
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