Interactions in open-shell clusters

开壳集群中的相互作用

• 批准号: 0719260
• 负责人: Maria Szczesniak-Bryant
• 金额: $ 29.14万
• 依托单位: Oakland University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0719260&HistoricalAwards=false
• 关键词: Interactions; open; shell; clusters

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.

玛丽亚·M奥克兰大学的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体系的方法。新的方法的进展是扩展对称性适应微扰理论（SAPT）的开壳层系统的治疗。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。 与不列颠哥伦比亚省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。 研究的一个目标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-爱因斯坦凝聚和量子计算分子捕获的条件方面具有更广泛的影响。 其他更广泛的影响是由于在奥克兰与本科生的PI的广泛工作，并在继续奥克兰和华沙大学之间的国际合作。