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

使用飞秒光谱和完整 CI 混合量子/经典分子动力学模拟了解溶液中的电荷转移和化学键断裂

• 批准号: 0603766
• 负责人: Benjamin Schwartz
• 金额: $ 40.3万
• 依托单位: University of California-Los Angeles
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-09-15 至 2010-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0603766&HistoricalAwards=false
• 关键词: Understanding; Charge; Transfer; Chemical; Bond

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.

在该奖项中，由化学系实验物理化学项目资助，加州大学洛杉矶分校的 Benjamin J. Schwartz 教授及其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，以开发一种通过研究简单的原型模型系统（主要是钠阴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。 理论工作将集中于分子动力学模拟，结合施瓦茨和他的同事开发的严格的混合量子/经典方法（包括构型相互作用）。 这些将通过实验室中发生的相同或相似过程的超快光谱测量来补充。 这些结果应该广泛适用于电子转移和化学反应发生的各种溶液相系统。除了所支持的研究产生更广泛的科学影响外，从事该项目的年轻研究人员还将同时获得前沿理论和实验方法的经验。