CAREER: Ab Initio Modeling of Radiationless Processes: Excited States of Open-Shell Species and Spin-Forbidden Reactions

职业：无辐射过程的从头算模型：开壳物质的激发态和自旋禁反应

• 批准号: 0094116
• 负责人: Anna Krylov
• 金额: $ 58万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-07-01 至 2006-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0094116&HistoricalAwards=false
• 关键词: CAREER; Ab; Initio; Modeling; Radiationless

Anna Krylov of the University of Southern California is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop electronic structure methods for excited states to treat spin-orbit coupling, non-adiabatic coupling, and spin-forbidden relaxation. Applications include halomethyl radicals and singlet diradicals. As part of her educational plan, Krylov will employ in her courses multimedia demonstrations, problem-solving software, and mini-research problems using a new computer lab specifically designed for the integration of teaching and research.Accurate theoretical modeling of electronically excited molecules is a current challenge, and is needed for a detailed understanding of chemical processes such as those found in the environment and in materials synthesis. This research program is directly related to a teaching program at the undergraduate and graduate levels, which includes innovative uses of computer-based learning systems.

南加州大学的安娜·克雷洛夫得到了理论和计算化学计划的职业资助，她开发了激发态的电子结构方法来处理自旋-轨道耦合、非绝热耦合和自旋禁忌弛豫。应用包括卤甲基自由基和单重态双自由基。作为她的教育计划的一部分，Krylov将在她的课程中使用多媒体演示、解决问题的软件，以及使用专门为教学和研究一体化设计的新计算机实验室来研究问题。准确的电子激发分子理论建模是当前的挑战，需要详细了解化学过程，如在环境和材料合成中发现的那些。这项研究计划与本科生和研究生水平的教学计划直接相关，其中包括计算机学习系统的创新使用。