Morphing Complete Vibrational Potentials for Hydrogen Bonded and Related Interactions

在这个由化学部实验物理化学计划资助的项目中，Bevan和Lucchese将使用高分辨率光谱实验技术和理论方法来获得原型氢键体系和相关相互作用的准确相互作用势能函数。利用高分辨率微波、毫米波、亚毫米波和红外光谱研究气相中性反应性自由基二聚体和分子络合物。将测量X-HY类型的二聚体(其中X和Y通常是卤素原子)以及HX团簇和具有生物意义的氢键体系的光谱，例如甲酰胺：水。势能面将使用从头计算技术进行计算，并用于预测光谱数据。然后，势能函数将被变形，直到预测数据和实验数据一致。该项目旨在更广泛地了解与化学键相关的基本性质。正在研究的原型系统的准确确定的潜力将为建模和预测较大和较不容易处理的系统的行为提供基准。这些结果将有助于理解更大物种的结构和内部动力学，包括蛋白质和其他生物分子，以及解决与其他不同领域相关的问题，如大气污染和材料工程。该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，并将接触到国际合作，这将加强他们在学术界和工业领域的职业准备。

In this project funded by the Experimental Physical Chemistry Program of the Chemistry Division, Bevan and Lucchese will use high-resolution spectroscopic experimental techniques and theoretical methods to obtain accurate interaction potential energy functions for prototypical hydrogen-bonded systems and related interactions. Gas-phase neutral reactive radical dimers and molecular complexes will be investigated using high-resolution microwave, millimeter-wave, submillimeter-wave, and infrared spectroscopy. Spectra will be measured for dimers of the type X-HY (where X and Y are typically halogen atoms) as well as for HX clusters and hydrogen-bonded systems of biological interest, such as formamide:water. Potential energy surfaces will be computed using ab initio techniques and used to predict spectroscopic data. The potential energy functions will then be morphed until the predicted and experimental data agree. This project aims at obtaining a broader knowledge about fundamental properties related to chemical bonding. The accurately determined potentials for the prototypical systems being studied will provide benchmarks for modeling and predicting the behavior of larger and less tractable systems. The results will aid in understanding the structure and internal dynamics of larger species, including proteins and other biological molecules, as well as in resolving problems associated with other diverse fields such as atmospheric pollution and materials engineering. Students supported in this project will receive training in both state-of-the-art experimental and theoretical techniques and will be exposed to international collaborations that will enhance their preparation for careers in academia and industry.