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

伊利诺伊大学的托德·马丁内斯教授得到了理论和计算化学项目的职业资助，该项目旨在开发理论工具，研究气体和凝聚相化学反应动力学中的非绝热效应。光化学顺反异构化和开环/闭环过程将通过势能面、它们的耦合和多电子态核动力学的计算来研究。将使用改进的连续介质模型来预测溶液中的电子结构，并采用准配体方法来减少明确考虑的电子数量。新颖的教育理念包括将有机光化学实例和现代计算化学软件融入本科生和研究生的物理化学课程。光化学过程在视觉和维生素D的生物合成以及合成有机光化学中都是重要的。对这些反应的电子结构和动力学的详细了解将提高我们设计新的光化学合成路线或控制已知的光化学反应的能力。将这些研究主题融入大学化学课程，让学生们看到概念和现实世界应用之间的关系。

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.