Elastic electron scattering with formamide-(H2O)n complexes (n=1, 2): Influence of microsolvation on the π* and σ* resonances

We report elastic cross sections for low-energy electron scattering with formamide-(H₂O)_n complexes (n=1, 2) in the energy region of 0.01-8 eV. The scattering calculations are performed using the R-matrix method in the static-exchange (SE) approximation. We consider three structures of formamide-H₂O and six structures of formamide-(H₂O)₂ in the present work. Our purpose is to investigate effects of water molecules hydrogen-bonding to formamide. We focus on the influence of microsolvation on the π^* and σ^* resonances of formamide. The scattering result for complexes shows that the position of π^* resonance appears at lower or higher energies in the cluster than in the isolated formamide depending on the complex structure and the water role in the hydrogen bonding. We explain this behavior according to the net charge of the solute. It is found that the microsolvation environment has a substantial effect on the width of π^* resonance. Our results indicate that surrounding water molecules may affect the lifetime of the resonances, and hence the process is driven by the anion state, such as the dissociative electron attachment.     

BeCl_2分子的低能电子弹性散射研究

基于R矩阵理论方法,通过构建BeCl_2分子的静态交换势模型(SE),静态交换加极化势模型(SEP)和密耦合模型(CC),在0-10 eV能量范围内首次研究了低能电子与BeCl_2分子的散射动力学过程,预测了弹性散射积分截面,并在三种模型中分别发现一个来自B_(2u)和B_(3u)对称性贡献的势形共振态.讨论了这些共振态随着极化效应的变化,获得了收敛的截面和共振态结果.进一步使用POLYDCS程序首次计算了电子与BeCl_2分子的散射微分截面(DCS)以及动量转移截面(MTCS).当前研究结果将为天体物理和等离子体物理提供重要的截面数据.