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

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

利用单中心展开的量子散射方法开展了低能电子贴附四种丝氨酸异构体（serine 1、serine 2、serine 3、serine4）形成的电子一分子形状共振态及其解离动力学理论研究．当散射电子能量在0～10eV，对于serine 1、serine 2、serine 4异构体，低能电子贴附均形成了三个形状共振态，对于serine 3异构体，形成了四个形状共振态，并获得了共振态的参数信息．通过对电子一丝氨酸分子瞬态负离子的一维势能曲线计算研究了化学键的断裂与形状共振态之间的关系，揭示了特定异构体中不同共振态对化学键断裂的选择机制以及异构体化效应对电子一分子共振态及其解离动力学的影响．同时计算结果很好地解释了丝氨酸解离性电子贴附的实验结果．

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.