RUI: Quantum mechanical studies of hydrogen atoms and molecules in various environments

该项目由美国2009年复苏和再投资法案（Public Law 111-5）资助，涉及（1）氢原子碰撞中的单、双激发、电离和电子转移反应，（2）氢分子的碰撞解离，（3）氢分子与团簇的相互作用等多个课题。现有的碰撞计算方案将通过增加超精细，非绝热和帧变换耦合项来增强;该研究适合学生，并将提供用于“冷碰撞”研究的基本原子数据。 H2在解离极限附近的高能碰撞计算有助于解释天体物理数据。H2与金属团簇相互作用的计算与团簇尺寸和几何形状对化学反应性影响的活化电流实验有关。 拟议的研究与非常活跃的冷碰撞研究领域和天体物理学有关。它可能有助于提供更准确的基本原子和分子碰撞数据。分子团簇计算有助于表面催化反应的分析。因此，他们的相关性超出了AMO社区。PI在本科院校的隶属关系解释了这个建议中的主题相当广泛。许多本科生已经成功地参与了这些开始的研究项目。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).This RUI project involves several topics, including (1) single and double excitation, ionization, and electron transfer reactions in collisions between hydrogen atoms, (2) the collisional dissociation of hydrogen molecules, and (3) interactions of hydrogen molecules with clusters. Existing calculation schemes for collisions will be enhanced by the addition of hyperfine, non-adiabatic, and frame-transformation coupling terms; the research is appropriate for students and will provide basic atomic data for use in "cold collisions" investigations. Calculation of energetic collisions of H2 near the dissociation limit is enabling for the interpretation of astrophysical data. Calculation of the interaction of H2 with metal clusters is relevant to the active current experiments on the effects of cluster size and geometry on chemical reactivity. The proposed research is of relevance for the very active field of cold collision studies and for astrophysics. It may help provide more accurate basic atomic and molecular collision data. The molecule cluster calculations may help in the analysis of surface catalytic reactions. They are thus of relevance beyond the AMO community.The PI's affiliation at an undergraduate institution explains the rather broad range of topics in this proposal. Many undergraduate students have been successfully involved in these beginning research projects.