Potential Energy Surfaces for Hydrogen-bonded Organic Clusters

在这个项目中，在实验物理化学计划， 化学部，理论和实验研究， 为了获得势能， 可能构成功能组基础的参数 可转移的分子间势能 的一个主要 这项研究的目的是建立一个定量的 理解氢键。 量子和半经典 模拟方法将用于预测团簇光谱， 确定几种有机物的精确势能面 分子。 形成的团簇的高分辨红外光谱 将使用激光分子束 技术. 实验和理论结果将是 结合起来形成基团可转移的势能面 它可以用于能量弛豫的研究， 建模代码。 %%% 物理化学中最具吸引力的领域之一是 研究原子团的形成、结构和动力学的学科 小分子系统 这些物种在 大气和燃烧化学及其性质可以更多地 用现有的理论很容易计算出来。 拟议的研究 将提供可以与现有理论进行比较的数据， 测试它们的有效性，并刺激更复杂的模型。 这些模型将最终导致详细了解 具有环境和生物意义的系统。

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.