On the Role of Conical Intersections in Nonadiabatic Processes: Beyond the Two Dimensional Cone

关于圆锥相交在非绝热过程中的作用：超越二维圆锥

• 批准号: 0513952
• 负责人: David Yarkony
• 金额: $ 56万
• 依托单位: Johns Hopkins University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-07-01 至 2011-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0513952&HistoricalAwards=false
• 关键词: Role; Conical; Intersections; Nonadiabatic; Processes

David Yarkony of Johns Hopkins University is supported by an award from the Theoretical and Computational Chemistry program for research on the development of techniques for systems in which the Born-Oppenheimer (BO) approximation breaks down, primarily during photochemical processes and other molecular events involving excited states. Yarkony is studying situations in which conical interactions involving three state intersections are important, particularly in free radical processes. Another goal of the research is the development of a set of propensity rules that can be used as guidelines for predicting excited-state decay. Yarkony is incorporating the algorithms he develops into an electronic structure computer code known as COLUMBUS which is freely available to other scientists, giving the work a broader impact, particularly in terms of cyberinfrastructure available for chemistry research.

约翰·霍普金斯大学的 David Yarkony 获得了理论与计算化学项目奖项的支持，该项目致力于研究玻恩-奥本海默 (BO) 近似失效的系统技术开发，主要是在光化学过程和其他涉及激发态的分子事件中州。 亚科尼正在研究涉及三个状态交叉的圆锥形相互作用很重要的情况，特别是在自由基过程中。 该研究的另一个目标是开发一组倾向规则，可用作预测激发态衰变的指导方针。 Yarkony 正在将他开发的算法融入一种名为 COLUMBUS 的电子结构计算机代码中，其他科学家可以免费使用该代码，从而使这项工作产生更广泛的影响，特别是在可用于化学研究的网络基础设施方面。