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CAREER资助，用于开发激发态的电子结构方法，以处理自旋轨道耦合，非绝热耦合和自旋禁戒弛豫。 应用包括卤代甲基自由基和单线态双自由基。 作为她的教育计划的一部分，克雷洛夫将在她的课程中使用多媒体演示，解决问题的软件，并使用专门为教学和研究一体化而设计的新计算机实验室进行小型研究问题。电子激发分子的精确理论建模是当前的挑战，并且需要详细了解化学过程，例如环境中发现的化学过程和材料合成。 该研究计划与本科和研究生阶段的教学计划直接相关，其中包括基于计算机的学习系统的创新使用。