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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
王永峰*,田善喜
作者单位E-mail
王永峰* 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 yongfeng.wang@fds.org.cn 
田善喜 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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DOI:10.1063/1674-0068/30/cjcp1612228
分类号:
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)
Low-Energy Electron Attachment to Serine Conformers: Shape Resonances and Dissociation Dynamics
Yongfeng Wang*,Shan Xi Tian
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.
Key words:  Serine  Conformational effect  Shape resonance  Dissociative electron attach-ment