Interactions in open-shell clusters

奥克兰大学的Maria M.Szczesniak-Bryant和Grzegorz Chalasinski得到了理论和计算化学计划的支持，以开发和实施精确处理开壳系统的方法。新的方法学进展是将对称适应微扰理论(SAPT)扩展到处理开壳系统。应用包括超氧阴离子自由基的水合作用和冷物质化学的长程相互作用势。与不列颠哥伦比亚大学的一个小组合作，正在对量子信息处理中感兴趣的偶极原子气体和极性分子进行模拟。这项研究的目标之一是确定捕获和冷却顺磁性、极性和顺磁性分子的条件。这项工作在帮助确定实现分子玻色-爱因斯坦凝聚的条件和捕获用于量子计算的分子方面产生了更广泛的影响。其他更广泛的影响是由于PIS与奥克兰的本科生开展的广泛工作，以及奥克兰和华沙大学之间继续开展国际合作。

Maria M. Szczesniak-Bryant and Grzegorz Chalasinski of Oakland University are supported by the Theoretical and Computational Chemistry Program to develop and implement methods for accurate treatment of open-shell systems. New methodological advances are extending symmetry adapted perturbation theory (SAPT) to the treatment of open-shell systems. Applications include hydration of the superoxide anion radical and long-range interaction potentials for cold matter chemistry. In collaboration with a group from the University of British Columbia, simulations are underway on dipolar atomic gases and polar molecules of interest in quantum information processing. One goal of the research is to determine the conditions for trapping and cooling of paramagnetic polar and paramagnetic molecules. This work is having a broader impact in helping to determine the conditions to achieve molecular Bose-Einstein condensates and trapping of molecules for quantum computation. Additional broader impacts are resulting from the extensive work of the PIs with undergraduates at Oakland, and in continuing an international collaboration between Oakland and the University of Warsaw.