Chemical Bond Breaking and the Role of Cavities in Solution Studied Using Femtosecond Spectroscopy and Mixed Quantum/Classical Molecular Dynamics Simulation

使用飞秒光谱和混合量子/经典分子动力学模拟研究化学键断裂和溶液中空腔的作用

• 批准号: 0908548
• 负责人: Benjamin Schwartz
• 金额: $ 44.02万
• 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: 2009
• 资助国家: 美国
• 起止时间: 2009-09-01 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0908548&HistoricalAwards=false
• 关键词: Chemical; Bond; Breaking; Role; Cavities

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 photodissociation reactions in solution through the study of simple, prototypical model systems. 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, and will focus both on on atomic electron transfer reactions and preliminarily on the photodissociation of simple diatomic molecules such as alkali metal dimers or hydrides. The simulations will be complemented by ultrafast spectroscopy measurements of electron transfer reactions on iodide and alkali metal anion charge transfer to solvent systems. These results should be broadly applicable to a wide variety of solution-phase systems, wherever electron transfer and related chemical reactions 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，更好地了解溶液中的电子转移和光解反应。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），并将重点关注原子电子转移反应和初步简单双原子分子的光解离。例如碱金属二聚体或氢化物。模拟将通过碘化物和碱金属阴离子电荷转移到溶剂系统的电子转移反应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相关化学反应发生的各种溶液相系统。除了所支持的研究具有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以下两个方面的经验：尖端的理论和实验方法。