SPECTROSCOPIC AND COMPUTATIONAL CHARACTERIZATION OF NON-COVALENT INTERACTIONS

在这项由化学系实验物理化学项目资助的奖项中，德克萨斯农工大学的John Bevan和Robert Lucchese及其学生将继续他们的研究，以开发能够准确预测分子之间非共价相互作用性质的模型。特别是高分辨率亚毫米光谱学，将被用来观察和分析孤立条件下的低频跃迁，具有无与伦比的分辨率和准确性。这些信息将被用来为典型的、非结合的相互作用生成全面的微观模型。目前的研究将强调溶剂分子与二元离子化合物的顺序加成，导致二次有机颗粒形成的预成核物种，以及生物相互作用的研究。计算研究将结合这些研究和其他实验研究的结果，生成准确的、半经验的、变形的势能面。这些势能将为以前所未有的精度预测原型系统的性能提供基础。最终，这些方法应该会导致更广泛的应用，包括预测较大的团簇和模型系统中的分子间相互作用，而这些模型系统不太适合详细的光谱研究。这些结果将为理解包括蛋白质和其他生物分子在内的较大物种的结构和内部运动提供基准，并有助于解决大气化学、生物化学、地球化学和材料工程方面的问题。这个项目支持的学生将接受最先进的实验和理论技术方面的培训。

In this award, funded by the Experimental Physical Chemistry Program of the Chemistry Division, John Bevan and Robert Lucchese of Texas A&M University and their students will continue their research to develop models that are capable of accurately predicting the properties of non-covalent interactions between molecules. High-resolution submillimeter spectroscopy, in particular, will be used to observe and analyze low frequency transitions under isolated conditions with unparalleled resolution and accuracy. This information will be used to generate comprehensive microscopic models for prototypical, non-bonded interactions. The current investigations will emphasize the sequential addition of solvent molecules to binary ionic compounds, pre-nucleation species leading to secondary organic particulate formation, and studies of biological interactions. Computational studies will combine results from these and other experimental studies to generate accurate, semi-empirical, morphed potential energy surfaces. These potentials will provide the basis for predicting the properties of prototypical systems with unprecedented accuracy. Ultimately, these approaches should lead to more generalized applications, including the prediction of the intermolecular interactions in larger clusters and model systems less amenable to detailed spectroscopic studies. The results will provide benchmarks for understanding the structure and internal motions of larger species, including proteins and other biological molecules, as well as contributing to problems in atmospheric chemistry, biochemistry, geochemistry, and materials engineering. Students supported in this project will receive training in both state-of-the-art experimental and theoretical techniques.