Understanding the Structure and Dynamics of Solvated Electrons Using Ultrafast Spectroscopy and Mixed Quantum/Classical Molecular Dynamics Simulation

在这个由化学部化学结构，动力学和机制计划A资助的项目中，加州大学洛杉矶分校的Benjamin J. Schwartz教授正在使用实验和理论技术相结合的方法来解开溶剂化电子的结构和行为。 以这种方式将联合收割机实验和理论结合起来的能力不仅为本科生和研究生提供了出色的教育机会，而且还通过科学教师的推广计划为洛杉矶地区的高中学生提供了良好的教育机会。 这项工作的更广泛的影响包括更好地理解溶剂化电子，它在辐射化学中起着核心作用（它与溶剂化电子的反应使电离辐射对生物体造成危险）和电子转移反应（例如生物学和电池中的反应）。 该项目的实验重点是基于使用超快光谱来研究溶剂化电子的性质。 超快光谱学利用了极短（~100 fs）的光脉冲，提供了一种在分子在室温液体中移动的时间尺度上“停止”电子作用的方法。 该项目的理论重点是基于混合量子/经典模拟。 在这里，量子力学是用来描述的溶剂化电子的性质，但溶剂分子的经典处理。 模拟可用于计算超快光谱实验的结果，因此，实验和模拟的结合可以为这种有趣而重要的化学物质的结构和反应性提供新的见解。

In this project funded by the Chemical Structure, Dynamics and Mechanisms Program A of the Chemistry Division, Prof. Benjamin J. Schwartz of UCLA is using a combination of experimental and theoretical techniques to unravel the structure and behavior of solvated electrons. The ability to combine experiment and theory in this way provides outstanding educational opportunities not only to undergraduate and graduate students, but also to Los Angeles area high school students via an outreach program for science teachers. The broader impacts of this work include a better understanding of solvated electrons, which play central roles in radiation chemistry (it is reactions with solvated electrons that makes ionizing radiation dangerous to living organisms) and electron transfer reactions (such as those in both biology and batteries). The experimental focus of the project is based on using ultrafast spectroscopy to study the properties of solvated electrons. Ultrafast spectroscopy takes advantages of pulses of light that are extremely short (~100 fs), providing a means to "stop action" of the electrons on the time scale with which molecules move in room temperature liquids. The theoretical focus of the project is based on mixed quantum/classical simulations. Here, quantum mechanics is used to describe the properties of the solvated electrons, but the solvent molecules are treated classically. The simulations can be used to calculate the results of the ultrafast spectroscopy experiments, so that together, the combination of experiments and simulations can provide new insights into the structure and reactivity of this interesting and important chemical species.