CAREER - Nonadiabatic Effects on Chemical Reaction Dynamics in Gas and Condensed Phases

职业 - 气相和凝聚相化学反应动力学的非绝热效应

• 批准号: 9733403
• 负责人: Todd Martinez
• 金额: $ 34万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-02-15 至 2002-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9733403&HistoricalAwards=false
• 关键词: CAREER; Nonadiabatic; Effects; Chemical; Reaction

Professor Todd Martinez of the University of Illinois is supported by a CAREER grant from the Theoretical and Computational Chemistry program to develop theoretical tools that address nonadiabatic effects on gas- and condensed-phase chemical reaction dynamics. Photochemical cis/trans isomerizations and ring opening/closing processes will be investigated using calculations of potential energy surfaces, their couplings, and multiple electronic state nuclear dynamics. Improved continuum models for predicting electronic structure in solution and quasi-ligand approaches for reducing the number of electrons explicitly considered will be employed. Novel educational ideas include incorporating organic photochemistry examples and modern computational chemistry software into undergraduate and graduate physical chemistry courses. Photochemical processes are important in vision and biosynthesis of vitamin D as well as synthetic organic photochemistry. A detailed understanding of the electronic structure and dynamics of these reactions will increase our ability to design new photochemical synthetic routes or control known photochemical reactions. Incorporating these research topics into college chemistry courses allows students to see the relationship between concepts and real-world applications.

伊利诺伊大学的托德马丁内斯教授得到了一个 从理论和计算化学计划的职业生涯补助金， 开发理论工具，解决气体的非绝热效应， 凝聚相化学反应动力学 光化学顺/反 异构化和开环/闭环过程将进行研究 使用势能面、它们的耦合和 多电子态核动力学 改进的连续统模型 用于预测溶液和准配体中的电子结构 减少明确考虑的电子数的方法 将被雇用。 新颖的教育理念包括将有机 光化学的例子和现代计算化学软件， 本科生和研究生物理化学课程。 光化学过程在视觉和生物合成中是重要的。 维生素D以及合成有机光化学。 详细 了解这些反应的电子结构和动力学 将提高我们设计新的光化学合成路线的能力， 控制已知的光化学反应。 验证这些研究 大学化学课程的主题可以让学生看到 概念和现实世界应用之间的关系。