CAREER: Charge-Transfer-to-Solvent Transitions: Experimentaland Theoretical Studies of the Simplest Charge Transfer Reaction

职业：电荷转移到溶剂的转变：最简单电荷转移反应的实验和理论研究

• 批准号: 9733218
• 负责人: Benjamin Schwartz
• 金额: $ 38万
• 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: 1998
• 资助国家: 美国
• 起止时间: 1998-03-01 至 2004-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9733218&HistoricalAwards=false
• 关键词: CAREER; Charge; Transfer; Solvent; Transitions

The Experimental Physical Chemistry Program supports Benjamin J. Schwartz of the University of California in Los Angeles in his transient absorption studies of solvent effects on chemical reaction dynamics. Prof. Schwartz will carry out femtosecond experiments in order to examine the dynamics following excitation of the charge-transfer-to-solvent states (CTTS) of solvated halide anions. These experiments will test the predictions of quantum non-adiabatic molecular dynamics simulations, thus providing detailed information about the role of the solvent in this simplest of charge transfer reactions. Parallel experiments and simulations studying the CTTS transitions of novel solvated alkali metal anions will provide further insight into the role of the solute electronic structure in controlling charge transfer reactions. The goal of these studies is to identify the solvent motions responsible for both the solvation and non-radiative relaxation of solute electronic excited states in solution. The results will help to provide a complete molecular picture of how the interplay between solvation dynamics and non-adiabatic relaxation controls chemical reactivity in solution. The education plan of this CAREER award emphasizes the strengthening of critical thinking skills in students. In addition, a new curriculum focusing on condensed-phase physical chemistry will be introduced. The science targeted in these studies, electron transfer and solvent reactions, is fundamental in the area of chemical dynamics, and the novel combined theoretical and experimental tools that will be brought to bear will provide unprecedented detail and scrutiny. Given the ubiquity of these processes in nature and in all condensed phase processes, these studies will have far reaching implications.

实验物理化学计划支持本杰明J.施瓦茨 他是洛杉矶加州大学的一名教授， 吸收研究溶剂对化学反应动力学的影响。 施瓦茨教授将进行飞秒实验，以检查 激发电荷转移到溶剂的动力学 溶剂化卤阴离子的CTTS态。 这些实验将测试 量子非绝热分子动力学模拟的预测，因此， 提供关于溶剂在此过程中的作用的详细信息， 最简单的电荷转移反应 平行实验和 新型碱金属溶剂化物CTTS跃迁的模拟研究 阴离子将提供进一步了解溶质的作用， 电子结构控制电荷转移反应。 目标 这些研究的一个目的是确定溶剂的运动， 溶质电子激发溶剂化和非辐射弛豫 国家解决方案。 结果将有助于提供一个完整的 溶剂化动力学与分子之间如何相互作用的分子图像 非绝热弛豫控制溶液中的化学反应性。 的 该职业奖的教育计划强调加强 学生的批判性思维能力。 此外，新课程 重点介绍凝聚相物理化学。 这些研究的科学目标，电子转移和溶剂 反应，是化学动力学领域的基础， 将运用理论和实验工具相结合 将提供前所未有的细节和审查。 鉴于无处不在的 这些过程在自然界和所有凝聚相过程中， 研究将产生深远的影响。