Electron and Photon Interactions with Molecules

该项目关注原子、分子和电子的碰撞，着眼于计算可能发生的不同过程的横截面和相对分支比。这些过程主要包括解离。这种计算通常很复杂，因为不仅要考虑束缚态的影响，还要考虑有自由电子的状态的影响。潜在的简并性也使分析复杂化。在这个研究项目中，该小组旨在使用现代从头算技术来探索这种原子/分子系统中的能量流动，并阐明其不同组成部分之间相互作用的机制。因此，这项工作将涉及解离重组的研究，高能光子撞击分子的激发，以及多原子系统的光分离。这也包括预测从空间固定分子延伸到辐射附着过程的角分布。预计这项工作还将产生更广泛的重大影响。这项研究将加强研究和教育的基础设施。此外，该小组与国际伙伴，特别是瑞典的实验和理论小组、德国的TSR以及法国阿弗尔大学的理论家保持着强有力的合作。

This project concerns the collisions of atoms, molecules, and electrons, with an eye towards calculating the cross sections and relative branching ratios of different processes that might occur. These processes primarily include dissociation. Such calculations are generally complicated because one must include the effects of not only bound states but also states with free electrons. Potential degeneracies also complicate the analysis. In this research project, the group aims to use modern ab initio techniques in order to explore the flow of energy in such atomic/molecular systems and to elucidate the mechanisms that underlie the interactions between their different components. As such, this work will involve studies of dissociative recombination, the excitation of molecules by high-energy photon impact, and photodetachment of polyatomic systems. This also includes predicting angular distributions from fixed-in-space molecules with extensions to the process of radiative attachment.This work is also envisioned to have significant broader impacts. This research will enhance infrastructure for research and education. Moreover, the group maintains a strong collaboration with international partners, in particular the experimental and theory groups in Sweden, the TSR in Germany, and with theoreticians at the Universite de Havre, France.