Interactions in Open/Shell Clusters

Open/Shell 集群中的交互

• 批准号: 0414241
• 负责人: Maria Szczesniak-Bryant
• 金额: $ 29.1万
• 依托单位: Oakland University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-07-15 至 2008-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0414241&HistoricalAwards=false
• 关键词: Interactions; Open; Shell; Clusters

Maria Szczesniak-Bryant of Oakland University is supported by the Theoretical and Computational Chemistry program for work involving ab initio studies of intermolecular forces in clusters of open-shell moieties. Three classes of chemically interesting systems are being examined, including pre-reactive complexes,clusters and complexes of transition metals with He. The work is being carried out in collaboration with co-PI Grzegorz Chalasinski, of the University of Warsaw in Poland, who also holds an appointment as Visiting Professor at Oakland. Broader impacts expected from theis work is expected in the industrial control of chemical reactions, in nanotechnology through the study of metallic clusters and, possibly, in long-term effects on the development of quantum computing devices. Other broader impacts are occurring through the extensive work of the PI with undergraduates at Oakland University.

奥克兰大学的Maria Szczesniak-Bryant得到了理论和计算化学计划的支持，其工作涉及开壳层部分簇中分子间力的从头算研究。三类化学有趣的系统正在研究中，包括预反应配合物，簇和配合物的过渡金属与他。这项工作是与波兰华沙大学的联合PI Grzegorz Chalasinski合作开展的，他还被任命为奥克兰大学的客座教授。 他们的工作预计将在化学反应的工业控制、通过研究金属簇在纳米技术方面产生更广泛的影响，并可能对量子计算设备的发展产生长期影响。其他更广泛的影响正在通过PI与奥克兰大学本科生的广泛工作而发生。