Ultrafast Measurements on Theoretically Tractable Prototypesfor Polar Solution Chemistry

保罗·芭芭拉教授得到了 理论和计算化学程序进行 极区超快化学动力学实验研究 溶剂. 四个具体的研究领域计划：1）一个 小自由基振动弛豫的研究 极性溶剂中的阴离子; 2）反应物的析出 化学反应过程中的电子结构; 3） 反应中质子与溶剂运动的动力学耦合 系统;和4）量子溶剂的核度的作用， 电荷转移反应的自由度。 %%% 由于许多商业上重要的化学反应发生在 在极性溶剂如水中，重要的是要了解 这些溶剂对反应的影响 动力学 一些效应，如溶剂笼效应， 振动弛豫和量子力学隧穿， 不存在于气相中完全支配冷凝 阶段化学反应。 开发可靠的 模型化学系统的理论， 提高商业上重要的化学品的效率， 反应. 芭芭拉正在表演的作品 为开发提供了重要的实验依据 这样的理论。

Professor Paul Barbara is supported by a grant from the Throretical and Computational Chemistry Program to conduct experimental studies of ultrafast chemical dynamics in polar solvents. Four specific areas of research are planned: 1) an investigation of the vibrational relaxation in small radical anions in polar solvents; 2) the evolution of reactant electronic structure during a chemical reaction; 3) the dynamical coupling of proton and solvent motion in reacting systems; and 4) the role of quantum solvent nuclear degrees of freedom in charge-transfer reactions. %%% Since many commercially important chemical reactions take place in polar solvents such as water, it is important to understand the influence which such solvents have on the reaction dynamics. A number of effects, such as solvent cage effects, vibrational relaxation and quantum mechanical tunneling, which are not present in the gas phase completely dominate condensed phase chemical reactions. It is important to develop reliable theories for model chemical systems which can then be applied to improving the efficiency of commercially important chemical reactions. The work which is being performed by Barbara provides an important experimental basis for the development of such theories.