Theoretical and computational investigations of weakly bonded systems

这项研究的总体目标是了解分子中弱键之间的关系及其对化学反应的影响。化学中的弱键在广泛的情况下都是重要的，包括催化、云形成、润滑、准分子激光和光化学开关。例如，准分子激光器的发展需要对弱键及其对分子的影响进行基础但具体的研究。但这个项目继续这样的基础研究。我将专注于两类特定的弱键系统。在一节课中，我将在分子水平上研究有机分子和催化剂表面之间的键的类型和强度。这里将包括我对石油精炼反应的持续研究，如旧的铝硅酸盐固体和较新的氯铝酸盐液体催化的。一种新的依赖于时间的模拟将被开发和应用。在第二节课中，我将研究NO.NO、He.CO和N2.O2等气相二聚体的吸收光谱。现在，新的飞秒实验技术可以测量此类二聚体解离时吸收光谱的变化，但需要理论计算来辅助分析。我的专业知识将有助于了解这些二聚体解离时的分子变化。

The general goal of this research is to understand the relationship between weak bonds in molecules and their effect on chemical reactions.   Weak bonds in chemistry are important in a wide range of situations, including catalysis, cloud formation, lubrication, excimer lasers, and photochemical switches.  As an example, the development of excimer lasers required basic but specific research of weak bonds and their effect upon molecules.  This project continues such basic research.  I will focus on two particular classes of weakly bonded systems. In one class, I will investigate the types and strengths of bonds between organic molecules and catalyst surfaces, at the molecular level.  Included here will be my continued studies of petroleum refining reactions, as catalyzed by old aluminosilicate solids and the newer chloroaluminate liquids.  New time-dependent simulations will be developed and applied. In the second class, I will study the absorption spectra of gas-phase dimers, such as NO.NO, He.CO, and N2.O2.  New femtosecond experimental techniques can now measure the changes in absorption spectra as such dimers dissociate, but need theoretical calculations to assist in the analysis.  My expertise will help to understand the molecular changes as these dimers dissociate.