Potential Energy Surfaces for Hydrogen-bonded Organic Clusters

在化学学部实验物理化学计划的这个项目中，将对小团簇进行理论和实验研究，以得出势能参数，这些参数可能构成功能基团可转移分子间势的基础。本研究的主要目的之一是发展对氢键的定量理解。量子和半经典模拟方法将用于预测簇光谱和确定几个有机分子的准确势能面。由这些分子形成的团簇的高分辨率红外光谱将使用激光分子束技术进行测量。实验和理论结果将结合起来，开发可用于能量松弛和分子模拟代码研究的群转移势能表面。物理化学中最热门的领域之一是对小分子体系中团簇的形成、结构和动力学的研究。这类物质在大气化学和燃烧化学中很重要，用现有的理论可以更容易地计算出它们的性质。拟议的研究将提供可与现有理论进行比较的数据，以检验其有效性并激发更复杂的模型。这些模型最终将导致对环境和生物重要系统的详细了解。

In this project in the Experimental Physical Chemistry Program of the Chemistry Division, theoretical and experimental studies of small clusters will be made in order to derive potential energy parameters which might form the basis for functional group transferable intermolecular potentials. One of the main objectives of this study is to develop a quantitative understanding of hydrogen bonding. Quantum and semiclassical simulation methods will be used to predict cluster spectra and determine accurate potential energy surfaces for several organic molecules. High resolution infrared spectra of clusters formed from these molecules will be measured using laser-molecular beam techniques. The experimental and theoretical results will be combined to develop group-transferable potential energy surfaces that can be used in studies of energy relaxation and in molecular modelling codes. %%% One of the most fluorishing areas in physical chemistry is the study of the formation, structure, and dynamics of clusters in small molecular systems. Such species are important in atmospheric and combustion chemistry and their properties can more easily be calculated with present theories. The proposed studies will provide data which can be compared with existing theories to test their validity and to stimulate more sophisticated models. These models will ultimately lead to a detailed understanding of environmentally and biologically significant systems.