Understanding Charge Transfer and Chemical Bond Breaking in Solution Using Femtosecond Spectroscopy and Full CI Mixed Quantum/Classical Molecular Dynamics Simulations

该奖项由化学系实验物理化学计划资助，加州大学洛杉矶分校的Benjamin J.Schwartz教授和他的博士后和研究生同事将进行一项实验和理论相结合的研究计划，通过研究简单的原型模型系统--主要是钠离子和钠二聚体分子--更好地了解溶液中的电子转移和化学反应。理论工作将集中在分子动力学模拟上，该模拟结合了Schwartz和他的同事开发的严格的、混合的量子/经典方法(包括组态相互作用)。此外，还将对实验室中发生的相同或类似过程进行超快光谱测量。这些结果应该广泛适用于各种各样的溶液相体系，无论在哪里发生电子转移和化学反应。除了被支持的研究的更广泛的科学影响外，从事该项目的年轻研究人员将同时获得尖端理论和实验方法方面的经验。

In this award, funded by the Experimental Physical Chemistry Program of the Chemistry Division, Prof. Benjamin J. Schwartz of the University of California, Los Angeles and his postdoctoral and graduate student colleagues will undertake a combined experimental and theoretical program of research to develop a better understanding of electron transfer and chemical reaction in solution through the study of simple, prototypical model systems -- chiefly the sodide anion and the sodium dimer molecule. The theoretical work will center on molecular dynamics simulations incorporating a rigorous, mixed quantum/classical method (including configuration interaction) that Schwartz and his colleagues have developed. These will be complemented by ultrafast spectroscopy measurements of the same, or similar, processes occurring in the laboratory. These results should be broadly applicable to a wide variety of solution-phase systems, wherever electron transfer and chemical reaction take place. Besides the broader scientific impacts of the research being supported, the young researchers working on this project will gain simultaneous experience in both cutting edge theoretical and experimental methods.