Low-Energy Electron Attachment to Serine Conformers： Shape Resonances and Dissociation Dynamics  

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

作　　者：王永峰[1] 田善喜[2] 

机构地区：[1]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 [2]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

出　　处：《Chinese Journal of Chemical Physics》2017年第2期173-185,I0001,共14页化学物理学报（英文）

基　　金：This work is supported by the National Natural Science Foundation of China （No.21303212 and No.21573209）, the Ministry of Science and Technology of China （No.2013CB834602）.

摘　　要：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.

关 键 词：SERINE Conformational effect Shape resonance Dissociative electron attach-ment 

分 类 号：O[理学]