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 Anna Krylov 得到了理论和计算化学项目的职业资助，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止弛豫。 应用包括卤甲基自由基和单线态双自由基。 作为其教育计划的一部分，克雷洛夫将在她的课程中采用多媒体演示、问题解决软件和小型研究问题，使用专门为教学和研究一体化而设计的新计算机实验室。电子激发分子的精确理论建模是当前的挑战，需要详细了解化学过程（例如环境和材料合成中发现的化学过程）。 该研究项目与本科生和研究生的教学项目直接相关，其中包括基于计算机的学习系统的创新使用。